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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG 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_530-55b345fe/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_530-55b345fe/inputs/seq.fa: 2 curr_seq: _CAGGAAUUCGAGAGCAGCCUA_ curr_seq: _UAGGCUGCUCUCGAAUUCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGAAUUCGAGAGCAGCCUA chainId: B, chainSeq: UAGGCUGCUCUCGAAUUCCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 658.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 658.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058616 (E_RNA) where: Base-Base interactions energy: -0.491 where: short stacking energy: -0.491 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: 756.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -396.077098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.901980 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -101.466 Base-Backbone interact. energy: -0.513 local terms energy: -122.348004 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 9.825 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -355.274409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918733 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.238 local terms energy: -113.138283 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 11.644 (S_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: -382.744130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.744130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950423 (E_RNA) where: Base-Base interactions energy: -279.087 where: short stacking energy: -91.468 Base-Backbone interact. energy: -0.069 local terms energy: -113.167976 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.570422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.570422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.633120 (E_RNA) where: Base-Base interactions energy: -210.753 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.917 local terms energy: -118.962677 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -361.840701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.840701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.531389 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.208 local terms energy: -115.418103 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -331.054230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.054230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365969 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -81.396 Base-Backbone interact. energy: 1.795 local terms energy: -103.123388 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 12.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140905 (E_RNA) where: Base-Base interactions energy: -173.765 where: short stacking energy: -65.099 Base-Backbone interact. energy: -1.097 local terms energy: -84.489861 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 21.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -345.979358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.240229 (E_RNA) where: Base-Base interactions energy: -267.045 where: short stacking energy: -93.024 Base-Backbone interact. energy: -1.594 local terms energy: -87.600535 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -381.526809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216084 (E_RNA) where: Base-Base interactions energy: -290.092 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.045 local terms energy: -101.125206 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -302.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810547 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -92.497 Base-Backbone interact. energy: -0.096 local terms energy: -90.223495 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -421.107637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.107637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.788789 (E_RNA) where: Base-Base interactions energy: -309.924 where: short stacking energy: -101.211 Base-Backbone interact. energy: 0.563 local terms energy: -118.640182 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -387.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.041152 (E_RNA) where: Base-Base interactions energy: -292.285 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.367 local terms energy: -110.389196 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 15.497 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -366.984869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027640 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.298 local terms energy: -112.845947 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -376.379047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.379047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261797 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.073 local terms energy: -115.062172 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -337.547111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.966940 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.517 local terms energy: -91.041034 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -410.572070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.572070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.719509 (E_RNA) where: Base-Base interactions energy: -304.608 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.589 local terms energy: -110.642650 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -325.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.401371 (E_RNA) where: Base-Base interactions energy: -235.369 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.440 local terms energy: -99.592246 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 9.901 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -387.901282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.901282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.793773 (E_RNA) where: Base-Base interactions energy: -271.845 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.155 local terms energy: -123.793817 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 7.892 (S_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: 3 Temperature: 1.300000 Total energy: -416.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.025043 (E_RNA) where: Base-Base interactions energy: -310.818 where: short stacking energy: -115.662 Base-Backbone interact. energy: -0.545 local terms energy: -109.662154 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -312.258828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.933763 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.190 local terms energy: -99.117899 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 14.675 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -398.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831329 (E_RNA) where: Base-Base interactions energy: -301.946 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.858 local terms energy: -104.027567 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -439.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.854525 (E_RNA) where: Base-Base interactions energy: -323.106 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.649 local terms energy: -124.784795 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -419.586971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.586971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.911555 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.526 local terms energy: -101.253675 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -397.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180993 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.110 local terms energy: -106.260711 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -423.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.917868 (E_RNA) where: Base-Base interactions energy: -304.724 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.631 local terms energy: -126.056592 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -362.037624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.037624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.332015 (E_RNA) where: Base-Base interactions energy: -268.848 where: short stacking energy: -92.692 Base-Backbone interact. energy: 0.340 local terms energy: -105.397830 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -411.906919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.906919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.632647 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.383 local terms energy: -94.458321 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -370.557553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.581098 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.093 local terms energy: -114.809878 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -411.250930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.250930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.293567 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.694 local terms energy: -120.139794 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -339.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266034 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.047 local terms energy: -104.970355 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 15.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -402.445337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.479309 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -101.175 Base-Backbone interact. energy: -1.131 local terms energy: -106.777105 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -456.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.653234 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.461 local terms energy: -127.042247 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -433.436461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450456 (E_RNA) where: Base-Base interactions energy: -316.749 where: short stacking energy: -117.443 Base-Backbone interact. energy: 0.172 local terms energy: -125.873399 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -447.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.096125 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.514 local terms energy: -125.777865 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -30.067 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -383.197701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259326 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.300 local terms energy: -105.258751 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -448.806283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.806283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.644388 (E_RNA) where: Base-Base interactions energy: -329.323 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.142 local terms energy: -122.261543 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -408.429578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.429578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.184643 (E_RNA) where: Base-Base interactions energy: -301.778 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.170 local terms energy: -111.236345 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -426.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.086875 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.014 local terms energy: -123.249297 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -360.143491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.143491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985323 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -94.677 Base-Backbone interact. energy: 0.927 local terms energy: -101.223397 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -400.182787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.573414 (E_RNA) where: Base-Base interactions energy: -296.726 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.580 local terms energy: -112.267939 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -469.496848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712935 (E_RNA) where: Base-Base interactions energy: -341.691 where: short stacking energy: -106.633 Base-Backbone interact. energy: -2.590 local terms energy: -130.432344 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -416.261920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636556 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.297 local terms energy: -119.842221 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -459.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.621037 (E_RNA) where: Base-Base interactions energy: -326.444 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.085 local terms energy: -138.170205 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -479.475781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.475781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.684136 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.095 local terms energy: -135.390713 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 2.208 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -444.658297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.658297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.945831 (E_RNA) where: Base-Base interactions energy: -330.510 where: short stacking energy: -116.065 Base-Backbone interact. energy: 1.115 local terms energy: -122.551247 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -26.685 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -388.897717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.250400 (E_RNA) where: Base-Base interactions energy: -275.445 where: short stacking energy: -105.554 Base-Backbone interact. energy: 0.502 local terms energy: -121.308101 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -441.578179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.578179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.913787 (E_RNA) where: Base-Base interactions energy: -322.661 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.449 local terms energy: -120.803994 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -447.511594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.511594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.835507 (E_RNA) where: Base-Base interactions energy: -323.520 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.082 local terms energy: -125.232795 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -400.311219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.311219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.283147 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.228 local terms energy: -107.854307 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. 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: -340.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.313600 (E_RNA) where: Base-Base interactions energy: -253.989 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.688 local terms energy: -92.637050 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -476.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918435 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -121.044 Base-Backbone interact. energy: -1.295 local terms energy: -126.626414 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -478.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.281274 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.162 local terms energy: -131.099241 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -417.309569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.309569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250690 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.160 local terms energy: -115.923912 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -459.023637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770602 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -114.706 Base-Backbone interact. energy: -1.057 local terms energy: -126.082192 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 4.747 (S_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: 7 Temperature: 1.100000 Total energy: -473.442737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.442737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792082 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.620 local terms energy: -122.936554 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 3.349 (S_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: 7 Temperature: 1.150000 Total energy: -456.035841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.401011 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -131.638 Base-Backbone interact. energy: 3.470 local terms energy: -110.035179 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -30.334 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -379.759596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.759596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057562 (E_RNA) where: Base-Base interactions energy: -277.427 where: short stacking energy: -91.281 Base-Backbone interact. energy: 1.365 local terms energy: -111.222389 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -476.792196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.792196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.195010 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.015 local terms energy: -130.831671 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -427.545391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.545391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.118089 (E_RNA) where: Base-Base interactions energy: -311.129 where: short stacking energy: -104.612 Base-Backbone interact. energy: 0.618 local terms energy: -122.606144 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.256060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.256060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.834787 (E_RNA) where: Base-Base interactions energy: -277.942 where: short stacking energy: -95.555 Base-Backbone interact. energy: 3.413 local terms energy: -106.305635 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 16.579 (S_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: 8 Temperature: 0.900000 Total energy: -496.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.642700 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.049 local terms energy: -138.650722 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -464.792397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.669776 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -126.546 Base-Backbone interact. energy: -1.985 local terms energy: -127.822675 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -447.122717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308762 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.457 local terms energy: -122.440203 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -383.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581553 (E_RNA) where: Base-Base interactions energy: -293.748 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.316 local terms energy: -102.287623 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -462.282240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.589654 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.096 local terms energy: -123.421746 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -455.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148567 (E_RNA) where: Base-Base interactions energy: -334.612 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.485 local terms energy: -124.051163 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 3.473 (S_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: 8 Temperature: 1.200000 Total energy: -494.931621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.630126 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.278 local terms energy: -119.330418 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -395.348142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.348142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.364359 (E_RNA) where: Base-Base interactions energy: -290.704 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.606 local terms energy: -114.008024 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -422.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.141208 (E_RNA) where: Base-Base interactions energy: -313.692 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.075 local terms energy: -117.524622 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -357.999216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.999216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453492 (E_RNA) where: Base-Base interactions energy: -279.366 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.042 local terms energy: -84.045120 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -490.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142025 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.004 local terms energy: -139.298055 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 2.552 (S_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: 9 Temperature: 0.950000 Total energy: -462.023294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.023294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.553153 (E_RNA) where: Base-Base interactions energy: -337.049 where: short stacking energy: -113.715 Base-Backbone interact. energy: -1.346 local terms energy: -126.668135 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841452 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.472 local terms energy: -125.332645 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.585036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549596 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -124.975 Base-Backbone interact. energy: 2.376 local terms energy: -123.001100 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 3.965 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -427.395962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.589803 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.494 local terms energy: -120.547761 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -527.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311494 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.001 local terms energy: -142.866322 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -478.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015555 (E_RNA) where: Base-Base interactions energy: -354.159 where: short stacking energy: -126.318 Base-Backbone interact. energy: 1.009 local terms energy: -128.865152 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 3.434 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.347033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.347033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428557 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.739 local terms energy: -120.940962 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -405.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190044 (E_RNA) where: Base-Base interactions energy: -299.252 where: short stacking energy: -103.089 Base-Backbone interact. energy: 0.291 local terms energy: -117.273242 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -474.122186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.863698 (E_RNA) where: Base-Base interactions energy: -345.794 where: short stacking energy: -118.996 Base-Backbone interact. energy: 0.773 local terms energy: -130.843086 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -500.654261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.654261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887311 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.325 local terms energy: -127.887319 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -481.569429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.796420 (E_RNA) where: Base-Base interactions energy: -353.424 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.060 local terms energy: -132.312137 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -499.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137837 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.037 local terms energy: -125.046409 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -34.125 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -487.516484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.592479 (E_RNA) where: Base-Base interactions energy: -366.417 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.077 local terms energy: -124.097732 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -32.896 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -520.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826470 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.088 local terms energy: -141.723794 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -401.316905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.316905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.643722 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -106.182 Base-Backbone interact. energy: 1.812 local terms energy: -120.629307 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.340957 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.022 local terms energy: -128.145889 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -32.195 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -437.035901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.035901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.468901 (E_RNA) where: Base-Base interactions energy: -330.038 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.011 local terms energy: -111.420254 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -482.182865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481664 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.013 local terms energy: -131.838082 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.390080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256086 (E_RNA) where: Base-Base interactions energy: -292.609 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.281 local terms energy: -108.365882 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -506.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.414685 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.008 local terms energy: -144.740926 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -515.970428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723542 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.460 local terms energy: -140.174746 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -482.718053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.718053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973106 (E_RNA) where: Base-Base interactions energy: -358.704 where: short stacking energy: -122.579 Base-Backbone interact. energy: 0.655 local terms energy: -127.506023 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -523.491719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.436066 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.512 local terms energy: -140.711681 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -468.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062723 (E_RNA) where: Base-Base interactions energy: -349.520 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.469 local terms energy: -127.073741 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -471.082885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.082885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455908 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.096 local terms energy: -121.818440 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 3.373 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -394.900071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.900071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.810585 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -106.564 Base-Backbone interact. energy: 0.067 local terms energy: -118.980574 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 18.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -483.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.507186 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -133.144 Base-Backbone interact. energy: -0.233 local terms energy: -122.677932 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -457.070805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933296 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.258 local terms energy: -121.594801 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -382.124175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.124175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.304522 (E_RNA) where: Base-Base interactions energy: -286.769 where: short stacking energy: -110.986 Base-Backbone interact. energy: -1.137 local terms energy: -105.397990 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808799 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -139.088 Base-Backbone interact. energy: -1.129 local terms energy: -135.742709 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -34.567 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -491.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720098 (E_RNA) where: Base-Base interactions energy: -363.779 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.082 local terms energy: -134.859653 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 7.103 (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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -531.950203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.950203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906199 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.124 local terms energy: -145.296063 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -474.057829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102011 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -124.079 Base-Backbone interact. energy: 0.119 local terms energy: -117.486080 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -475.385460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.385460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.636373 (E_RNA) where: Base-Base interactions energy: -352.223 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.003 local terms energy: -126.410580 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -469.128069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.128069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601025 (E_RNA) where: Base-Base interactions energy: -351.022 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.526 local terms energy: -122.470513 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -475.236176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226263 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.040 local terms energy: -129.379677 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 2.990 (S_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: 12 Temperature: 1.250000 Total energy: -386.584740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.584740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.141082 (E_RNA) where: Base-Base interactions energy: -295.372 where: short stacking energy: -110.277 Base-Backbone interact. energy: -1.037 local terms energy: -104.869168 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -465.786799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.871257 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -129.190 Base-Backbone interact. energy: -1.149 local terms energy: -114.331975 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -397.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.525187 (E_RNA) where: Base-Base interactions energy: -296.185 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.312 local terms energy: -110.027917 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 9.149 (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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -528.172082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.172082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494025 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.863 local terms energy: -145.454226 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.387585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260008 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.168 local terms energy: -147.411535 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -481.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364265 (E_RNA) where: Base-Base interactions energy: -361.833 where: short stacking energy: -117.781 Base-Backbone interact. energy: -1.028 local terms energy: -127.378611 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -494.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563060 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -125.128 Base-Backbone interact. energy: 0.033 local terms energy: -131.873835 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -451.726220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.726220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.679763 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -113.116 Base-Backbone interact. energy: -1.266 local terms energy: -118.990227 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 7.954 (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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.030444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990541 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.163 local terms energy: -126.570009 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 1.960 (S_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: 13 Temperature: 1.200000 Total energy: -455.874305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.874305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144245 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -110.378 Base-Backbone interact. energy: 0.193 local terms energy: -126.833076 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -495.814387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.814387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174964 (E_RNA) where: Base-Base interactions energy: -375.045 where: short stacking energy: -142.935 Base-Backbone interact. energy: 1.189 local terms energy: -122.318498 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -37.675 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -418.169065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.169065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.649565 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.226 local terms energy: -116.212065 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -448.453828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.827991 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.005 local terms energy: -116.436934 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -552.166281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363560 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.141 local terms energy: -141.638280 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 2.197 (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: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.480112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819863 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -135.975 Base-Backbone interact. energy: 1.354 local terms energy: -145.481261 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -491.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568763 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.026 local terms energy: -128.652263 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -487.038841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.038841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.761547 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.008 local terms energy: -135.133128 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -457.626432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.626432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724007 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.979 local terms energy: -130.530038 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -505.241741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.241741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401657 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.034 local terms energy: -128.562300 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -497.849872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.849872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.868646 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.358 local terms energy: -126.891885 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -465.292075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598200 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.644 local terms energy: -127.783774 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.367 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: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -453.401902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.401902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.179598 (E_RNA) where: Base-Base interactions energy: -337.199 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.003 local terms energy: -119.977008 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -33.716 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -424.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777626 (E_RNA) where: Base-Base interactions energy: -298.798 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.136 local terms energy: -135.843542 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -559.220835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026261 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.279 local terms energy: -149.569903 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.805 (S_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: 15 Temperature: 0.950000 Total energy: -531.010737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810460 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.076 local terms energy: -144.800974 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -475.907560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.907560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.354283 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.001 local terms energy: -122.677821 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -496.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627123 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -149.184 Base-Backbone interact. energy: 2.252 local terms energy: -130.912419 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 6.474 (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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -481.396666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.991398 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.051 local terms energy: -126.166904 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -509.700735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.250021 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.069 local terms energy: -127.061948 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -487.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518262 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.497 local terms energy: -117.832510 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -480.797489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.797489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.867194 (E_RNA) where: Base-Base interactions energy: -356.383 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.391 local terms energy: -129.093679 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 5.070 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -449.838505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.838505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.176677 (E_RNA) where: Base-Base interactions energy: -341.795 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.047 local terms energy: -110.334285 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -433.447560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.447560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.780267 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -123.169 Base-Backbone interact. energy: 0.320 local terms energy: -123.590827 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -530.481487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.704379 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.217 local terms energy: -141.842080 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -556.202437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794565 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.194 local terms energy: -153.916630 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 1.592 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -478.271241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.341926 (E_RNA) where: Base-Base interactions energy: -347.150 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.793 local terms energy: -132.398958 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -500.487353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575746 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.110 local terms energy: -130.282015 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -533.616029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059547 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -143.012 Base-Backbone interact. energy: 0.200 local terms energy: -137.612669 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.377 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -470.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502467 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -115.441 Base-Backbone interact. energy: 0.094 local terms energy: -122.100999 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 2.383 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -530.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.130804 (E_RNA) where: Base-Base interactions energy: -398.063 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.161 local terms energy: -132.907220 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -477.019834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.391886 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.008 local terms energy: -128.266206 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 5.372 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -472.903349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.420891 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.026 local terms energy: -120.618372 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -444.414024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.769581 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.165 local terms energy: -126.728174 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -530.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336332 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.147 local terms energy: -151.734070 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 2.137 (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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -554.410111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904982 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.293 local terms energy: -144.523789 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -477.180442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.180442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699525 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -133.910 Base-Backbone interact. energy: 0.486 local terms energy: -128.215135 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -527.231927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371129 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.210 local terms energy: -125.820437 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -37.753 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -506.311526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521601 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -131.814 Base-Backbone interact. energy: 5.700 local terms energy: -140.121157 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -558.231238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421647 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.269 local terms energy: -144.494637 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -460.434039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.240986 (E_RNA) where: Base-Base interactions energy: -331.980 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.396 local terms energy: -134.865756 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -473.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060415 (E_RNA) where: Base-Base interactions energy: -351.299 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.013 local terms energy: -123.748899 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -32.357 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -486.587983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.501724 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.212 local terms energy: -132.508595 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 2.914 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -418.892022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.892022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889642 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -121.438 Base-Backbone interact. energy: -1.194 local terms energy: -110.600195 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 6.998 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065447 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.160 local terms energy: -149.641175 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 2.178 (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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -522.260828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384523 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.255 local terms energy: -135.537147 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -537.562590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.562590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815054 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.138 local terms energy: -143.331375 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -489.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.784370 (E_RNA) where: Base-Base interactions energy: -358.851 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.213 local terms energy: -140.720943 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 9.842 (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: 18 Temperature: 1.100000 Total energy: -559.319454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717405 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.048 local terms energy: -146.794994 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -499.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.491417 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -141.040 Base-Backbone interact. energy: 0.644 local terms energy: -136.368486 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -480.587436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475221 (E_RNA) where: Base-Base interactions energy: -341.619 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.017 local terms energy: -142.838718 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -449.950767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.950767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.882281 (E_RNA) where: Base-Base interactions energy: -335.556 where: short stacking energy: -115.716 Base-Backbone interact. energy: 0.270 local terms energy: -121.595874 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -417.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.638737 (E_RNA) where: Base-Base interactions energy: -309.108 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.248 local terms energy: -112.282488 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -32.763 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -470.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.329922 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.574 local terms energy: -133.221856 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -562.443808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611624 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.114 local terms energy: -153.043255 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 2.168 (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: 19 Temperature: 0.950000 Total energy: -541.866029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025000 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.008 local terms energy: -143.918944 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -532.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046211 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -144.082 Base-Backbone interact. energy: 2.589 local terms energy: -148.227010 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -559.588438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770799 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.002 local terms energy: -141.614973 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -484.225736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.225736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980133 (E_RNA) where: Base-Base interactions energy: -361.137 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.243 local terms energy: -126.600066 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 3.754 (S_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: 19 Temperature: 1.150000 Total energy: -497.449167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020740 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.599 local terms energy: -131.738993 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -505.843078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588040 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.259 local terms energy: -141.299260 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -446.410243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.410243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123520 (E_RNA) where: Base-Base interactions energy: -332.438 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.557 local terms energy: -116.128288 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -29.439 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: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -452.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621218 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.120 local terms energy: -120.382206 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -28.037 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -444.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.994789 (E_RNA) where: Base-Base interactions energy: -334.568 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.238 local terms energy: -118.188197 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -554.495671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652973 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.016 local terms energy: -151.524601 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -38.477 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -556.262409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000857 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.549 local terms energy: -148.383824 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -40.403 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -559.293674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900343 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.003 local terms energy: -149.807756 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.031 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -524.605883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191439 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -146.191 Base-Backbone interact. energy: 2.914 local terms energy: -144.745973 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -477.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.514025 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.077 local terms energy: -128.956865 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -490.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350852 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -131.225 Base-Backbone interact. energy: 4.559 local terms energy: -139.602861 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -494.354339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688195 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.109 local terms energy: -144.996163 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.162 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -458.729980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.771326 (E_RNA) where: Base-Base interactions energy: -339.474 where: short stacking energy: -116.664 Base-Backbone interact. energy: 0.193 local terms energy: -123.490280 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -422.339306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.879436 (E_RNA) where: Base-Base interactions energy: -326.146 where: short stacking energy: -119.366 Base-Backbone interact. energy: 1.533 local terms energy: -110.266413 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -465.546793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.351877 (E_RNA) where: Base-Base interactions energy: -349.782 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.062 local terms energy: -117.507001 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.805 (S_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: -545.462194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347171 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.040 local terms energy: -151.939920 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -578.813297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012712 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.044 local terms energy: -156.295787 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.566 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -541.752834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418382 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.303 local terms energy: -143.713512 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -41.547 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -514.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.110437 (E_RNA) where: Base-Base interactions energy: -376.294 where: short stacking energy: -136.538 Base-Backbone interact. energy: 6.977 local terms energy: -148.792501 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -488.981666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730813 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.475 local terms energy: -142.141632 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.511319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.804567 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.732 local terms energy: -130.253541 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -472.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469516 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.030 local terms energy: -147.228426 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 14.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -436.757793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.757793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.722444 (E_RNA) where: Base-Base interactions energy: -333.957 where: short stacking energy: -119.425 Base-Backbone interact. energy: -1.375 local terms energy: -107.122264 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -424.195817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.195817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927581 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -115.149 Base-Backbone interact. energy: 0.163 local terms energy: -118.594097 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 7.732 (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: 21 Temperature: 1.350000 Total energy: -451.065239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.065239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466304 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.546 local terms energy: -122.912265 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -585.917193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.917193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100924 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.330 local terms energy: -161.821835 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.810 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: 22 Temperature: 0.950000 Total energy: -545.216423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.593661 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.364 local terms energy: -149.442879 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -35.490 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -542.003570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803280 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -143.123 Base-Backbone interact. energy: 0.304 local terms energy: -156.156351 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -500.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028630 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.074 local terms energy: -131.127105 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.534 (S_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: 22 Temperature: 1.100000 Total energy: -524.073124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.073124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671586 (E_RNA) where: Base-Base interactions energy: -380.633 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.030 local terms energy: -144.008336 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -477.493276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529920 (E_RNA) where: Base-Base interactions energy: -350.431 where: short stacking energy: -129.388 Base-Backbone interact. energy: 0.293 local terms energy: -135.378574 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -481.235888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.235888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229503 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -130.662 Base-Backbone interact. energy: 0.822 local terms energy: -131.907375 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -466.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.733006 (E_RNA) where: Base-Base interactions energy: -348.813 where: short stacking energy: -132.015 Base-Backbone interact. energy: 0.380 local terms energy: -120.300249 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -470.294600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586988 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.273 local terms energy: -109.422655 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -403.664236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.664236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.354403 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.776 local terms energy: -108.635052 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -587.056685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611681 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.008 local terms energy: -158.651108 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -549.316960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927316 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.121 local terms energy: -145.799740 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 2.610 (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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -537.213635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594291 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.115 local terms energy: -151.500136 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -521.187415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.187415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323912 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.736 local terms energy: -141.173479 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.007536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.622581 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.126 local terms energy: -131.421138 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -490.385889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.385889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.443736 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -131.622 Base-Backbone interact. energy: 2.870 local terms energy: -144.330161 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -483.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742540 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -132.188 Base-Backbone interact. energy: 1.560 local terms energy: -134.366781 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 6.807 (S_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: 23 Temperature: 1.250000 Total energy: -470.781390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.781390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.008793 (E_RNA) where: Base-Base interactions energy: -352.283 where: short stacking energy: -129.511 Base-Backbone interact. energy: 0.696 local terms energy: -122.421770 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -470.601159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.601159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.587932 (E_RNA) where: Base-Base interactions energy: -340.494 where: short stacking energy: -127.577 Base-Backbone interact. energy: 1.109 local terms energy: -137.202851 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -398.709984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.709984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.021400 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -113.511 Base-Backbone interact. energy: 6.276 local terms energy: -108.964725 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -594.157648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233861 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.198 local terms energy: -165.479914 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -49.652 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -541.522930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.637275 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.011 local terms energy: -153.385328 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -526.889305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.734877 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.126 local terms energy: -129.791335 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.119934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.119934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.865146 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.198 local terms energy: -141.526009 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -37.300 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: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -515.860909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478841 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -138.933 Base-Backbone interact. energy: 1.644 local terms energy: -134.227667 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -490.496493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889812 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -126.448 Base-Backbone interact. energy: 6.513 local terms energy: -132.887837 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 2.393 (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: 24 Temperature: 1.200000 Total energy: -487.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.338403 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.562 local terms energy: -128.259447 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -36.145 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.669363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.706175 (E_RNA) where: Base-Base interactions energy: -349.289 where: short stacking energy: -130.980 Base-Backbone interact. energy: 0.046 local terms energy: -125.463315 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 5.037 (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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -474.084297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.084297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.937045 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.003 local terms energy: -120.160564 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -388.469265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.469265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.349112 (E_RNA) where: Base-Base interactions energy: -279.773 where: short stacking energy: -100.149 Base-Backbone interact. energy: 1.143 local terms energy: -117.718544 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -595.434142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633923 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -168.515774 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -48.914 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287911 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -144.804 Base-Backbone interact. energy: 0.190 local terms energy: -141.282234 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.854 (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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.210352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.150083 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -134.742 Base-Backbone interact. energy: 0.369 local terms energy: -140.229331 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -532.504832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.285215 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.132 local terms energy: -150.401942 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.762 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -499.343489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383763 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -138.117 Base-Backbone interact. energy: 2.708 local terms energy: -133.294654 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -476.018427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.018427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564606 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -126.250 Base-Backbone interact. energy: 0.268 local terms energy: -125.931170 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 3.546 (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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -474.060105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.936972 (E_RNA) where: Base-Base interactions energy: -347.433 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.342 local terms energy: -129.161917 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -32.652 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -483.346144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150818 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.011 local terms energy: -135.911155 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.721 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -457.498227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.498227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.778082 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.087 local terms energy: -141.891832 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -385.785657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.785657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.086284 (E_RNA) where: Base-Base interactions energy: -292.598 where: short stacking energy: -107.802 Base-Backbone interact. energy: 4.271 local terms energy: -111.758466 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 14.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -593.464792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634645 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.005 local terms energy: -160.342581 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -559.865146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.865146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115888 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.457 local terms energy: -145.304348 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -548.201711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756597 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.131 local terms energy: -148.965374 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -531.658446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726827 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -144.982 Base-Backbone interact. energy: 0.919 local terms energy: -146.377943 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -40.240 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -516.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988201 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -136.009 Base-Backbone interact. energy: 2.449 local terms energy: -150.575727 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -503.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.218861 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -130.852 Base-Backbone interact. energy: 0.261 local terms energy: -135.567215 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -36.496 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -496.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601266 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.424 local terms energy: -124.168837 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 3.424 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -482.601550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.601550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852076 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -122.668 Base-Backbone interact. energy: 0.971 local terms energy: -121.274363 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 2.251 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -440.360516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.360516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.378288 (E_RNA) where: Base-Base interactions energy: -325.843 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.581 local terms energy: -120.953524 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -345.007078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.007078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.295036 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.258 local terms energy: -109.256441 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 17.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -587.758211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096666 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.004 local terms energy: -161.482416 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -45.843 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -555.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883922 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.406 local terms energy: -143.836937 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -552.214646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371596 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.656 local terms energy: -144.235137 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 3.157 (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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -512.541405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.541405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655506 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.636 local terms energy: -139.468428 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -510.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166232 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.644 local terms energy: -133.728311 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -511.194254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049113 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.886 local terms energy: -134.162372 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -487.239108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.239108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822975 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -131.515 Base-Backbone interact. energy: -1.453 local terms energy: -117.215817 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -473.232899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013786 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -123.192 Base-Backbone interact. energy: -2.420 local terms energy: -124.359329 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.500 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -456.209657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.209657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559386 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.493 local terms energy: -119.494326 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 6.350 (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: 27 Temperature: 1.350000 Total energy: -362.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787979 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.772 local terms energy: -125.032223 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 13.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -595.837268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042376 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.004 local terms energy: -156.142709 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.554 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: 28 Temperature: 0.950000 Total energy: -548.732230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.732230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972471 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.803 local terms energy: -139.545238 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -38.853 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -553.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461483 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.255 local terms energy: -146.016530 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -518.252411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444363 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.158 local terms energy: -137.618300 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -530.656531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709576 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -137.958 Base-Backbone interact. energy: 2.061 local terms energy: -132.009120 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -500.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.941524 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.073 local terms energy: -131.459177 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.063 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -504.988156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256635 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.289 local terms energy: -118.915410 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -501.115563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.115563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908370 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -140.877 Base-Backbone interact. energy: 4.508 local terms energy: -126.033281 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -441.934235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.934235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935527 (E_RNA) where: Base-Base interactions energy: -324.095 where: short stacking energy: -118.848 Base-Backbone interact. energy: -1.985 local terms energy: -122.854702 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -33.604 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -362.360671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.004422 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.386 local terms energy: -112.629174 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -596.678203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.678203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.845803 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.000 local terms energy: -158.722478 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.051 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -572.798958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953250 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.907 local terms energy: -151.693890 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -40.984 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: 29 Temperature: 1.000000 Total energy: -541.878371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.162413 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.258 local terms energy: -133.726995 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -522.381871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239507 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.065 local terms energy: -142.159049 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -36.810 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -518.511525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.511525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.933041 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -135.986 Base-Backbone interact. energy: 0.122 local terms energy: -131.379275 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -523.718606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150024 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -141.100 Base-Backbone interact. energy: 3.347 local terms energy: -146.171435 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.978 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267994 (E_RNA) where: Base-Base interactions energy: -357.735 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.265 local terms energy: -131.268336 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -485.980701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.416917 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -128.263 Base-Backbone interact. energy: 0.043 local terms energy: -126.936109 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -38.527 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: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -475.013631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253571 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.632 local terms energy: -124.249098 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -410.635681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.635681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.445450 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -101.634 Base-Backbone interact. energy: 1.152 local terms energy: -113.821898 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 6.810 (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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -600.857677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077275 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.005 local terms energy: -162.405701 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.253 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -555.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.577836 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.660 local terms energy: -153.314058 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -531.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355173 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.249 local terms energy: -133.872831 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.312 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -533.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024754 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -144.492 Base-Backbone interact. energy: 0.159 local terms energy: -128.545691 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -37.763 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -543.173342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.173342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474157 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -145.568 Base-Backbone interact. energy: 1.486 local terms energy: -144.803446 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -523.445681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571510 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -140.867 Base-Backbone interact. energy: 1.676 local terms energy: -147.951683 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.945762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.476621 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -127.777 Base-Backbone interact. energy: 1.081 local terms energy: -124.464917 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -33.306 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -507.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311272 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -139.095 Base-Backbone interact. energy: 2.130 local terms energy: -143.144465 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -39.226 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -469.023315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.023315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886054 (E_RNA) where: Base-Base interactions energy: -332.332 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.886 local terms energy: -140.667917 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 4.863 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -436.818358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838788 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.488 local terms energy: -111.196923 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -591.856783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033047 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.866241 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.761 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -564.427262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334946 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.526 local terms energy: -155.960144 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 2.908 (S_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: 31 Temperature: 1.000000 Total energy: -531.737030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785067 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.189 local terms energy: -144.801819 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -542.298945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163657 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.351 local terms energy: -140.130795 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -535.107425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.337709 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.384 local terms energy: -137.548873 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -514.989125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727158 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.267 local terms energy: -133.503875 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -40.408 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.085460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.389439 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.257 local terms energy: -126.783171 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -496.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130819 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.081 local terms energy: -130.992054 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -486.525668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857492 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.400 local terms energy: -126.245373 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -35.954 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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -448.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.446915 (E_RNA) where: Base-Base interactions energy: -342.987 where: short stacking energy: -125.079 Base-Backbone interact. energy: 0.517 local terms energy: -112.976760 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -572.192670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199745 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.405 local terms energy: -162.600392 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -587.295627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695992 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.078 local terms energy: -153.483671 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.267 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -558.727150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081127 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -151.040 Base-Backbone interact. energy: -1.105 local terms energy: -144.247534 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -535.593080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.987496 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.297 local terms energy: -144.159278 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.087 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -511.061928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803789 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.187 local terms energy: -132.755891 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -532.235278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921617 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.903 local terms energy: -126.230956 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -511.325020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.430939 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -136.096 Base-Backbone interact. energy: 0.303 local terms energy: -138.133505 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -478.916434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921535 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.185 local terms energy: -128.427949 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.112 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -466.978689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505706 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.425 local terms energy: -115.937755 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -437.644611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.644611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.259083 (E_RNA) where: Base-Base interactions energy: -330.891 where: short stacking energy: -124.310 Base-Backbone interact. energy: 1.825 local terms energy: -113.193380 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 4.614 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.224478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202010 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.512 local terms energy: -146.259848 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -571.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263556 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.440 local terms energy: -151.872627 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -584.702461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973052 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.002 local terms energy: -158.182908 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -546.556035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254446 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -149.738 Base-Backbone interact. energy: 0.300 local terms energy: -142.270854 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -528.924531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837305 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.727 local terms energy: -148.624653 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.255 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -507.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932136 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.072 local terms energy: -138.030017 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -505.802138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747925 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -131.591 Base-Backbone interact. energy: 4.004 local terms energy: -134.083615 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -41.015 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -470.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.844259 (E_RNA) where: Base-Base interactions energy: -356.171 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.451 local terms energy: -120.222149 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -483.323964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.323964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741997 (E_RNA) where: Base-Base interactions energy: -352.223 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.083 local terms energy: -134.436402 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -422.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.164798 (E_RNA) where: Base-Base interactions energy: -317.861 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.770 local terms energy: -111.073899 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 5.240 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -572.365314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719168 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -161.100 Base-Backbone interact. energy: 1.203 local terms energy: -143.761690 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -39.684 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -566.793581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071234 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -159.565 Base-Backbone interact. energy: 0.311 local terms energy: -153.540629 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 2.278 (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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -598.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072030 (E_RNA) where: Base-Base interactions energy: -438.587 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.000 local terms energy: -159.484654 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -527.306974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.306974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.523825 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -140.211 Base-Backbone interact. energy: 3.863 local terms energy: -136.285313 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -520.768626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.768626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366685 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.108 local terms energy: -128.685072 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -510.262704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148719 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -136.437 Base-Backbone interact. energy: 2.038 local terms energy: -141.386167 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -522.600459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992786 (E_RNA) where: Base-Base interactions energy: -385.501 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.010 local terms energy: -138.502500 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -473.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148547 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.517 local terms energy: -119.671989 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -442.435204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.388854 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -113.029 Base-Backbone interact. energy: 3.793 local terms energy: -126.570285 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -482.757695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.757695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092235 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.382 local terms energy: -124.759512 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -573.755536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435860 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -158.355 Base-Backbone interact. energy: -1.865 local terms energy: -154.997692 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.943 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -599.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279314 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.013296 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -558.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615655 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -153.118 Base-Backbone interact. energy: 0.866 local terms energy: -150.460742 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -527.556678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263195 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.276 local terms energy: -143.732814 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -36.075 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -539.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965759 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -147.900 Base-Backbone interact. energy: 0.470 local terms energy: -138.613347 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.536 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -527.989881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359566 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.278 local terms energy: -136.544576 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.333 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -493.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231689 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.619 local terms energy: -131.893539 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.756 (S_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: 35 Temperature: 1.250000 Total energy: -452.670935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437654 (E_RNA) where: Base-Base interactions energy: -333.537 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.590 local terms energy: -122.310141 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -479.859359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337313 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -130.884 Base-Backbone interact. energy: 1.154 local terms energy: -109.215948 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -463.109738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.109738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.287569 (E_RNA) where: Base-Base interactions energy: -349.014 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.818 local terms energy: -118.456360 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -597.882947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991857 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.002 local terms energy: -151.517701 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.059 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -572.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692357 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -151.918 Base-Backbone interact. energy: -1.009 local terms energy: -159.110933 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -556.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295116 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.336 local terms energy: -145.489129 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -532.381437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.270458 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.370 local terms energy: -133.696614 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -538.542883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155112 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -144.135 Base-Backbone interact. energy: 0.180 local terms energy: -142.167655 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.012635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434688 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -140.833 Base-Backbone interact. energy: 0.461 local terms energy: -148.937914 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -473.514606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815570 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -126.896 Base-Backbone interact. energy: 0.004 local terms energy: -114.478184 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -490.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517914 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -131.454 Base-Backbone interact. energy: 0.054 local terms energy: -127.558292 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -37.784 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -467.333741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974151 (E_RNA) where: Base-Base interactions energy: -348.576 where: short stacking energy: -122.322 Base-Backbone interact. energy: 1.203 local terms energy: -126.601827 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 6.640 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -449.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589273 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.669 local terms energy: -115.707597 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -606.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751183 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.000 local terms energy: -163.285928 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -577.116951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525956 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.198 local terms energy: -152.151526 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -558.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352702 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -156.886 Base-Backbone interact. energy: 2.075 local terms energy: -140.228674 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -535.872980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.872980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.207299 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -142.845 Base-Backbone interact. energy: 2.439 local terms energy: -139.020484 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.697 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: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -523.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471758 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -136.491 Base-Backbone interact. energy: 0.408 local terms energy: -140.118381 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.192 (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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -481.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.263256 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -129.847 Base-Backbone interact. energy: 1.220 local terms energy: -133.824912 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -514.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196172 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -134.051 Base-Backbone interact. energy: 2.797 local terms energy: -138.617199 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -473.022847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.022847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.521347 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -122.169 Base-Backbone interact. energy: 1.377 local terms energy: -117.448645 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -32.993 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -489.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.736538 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -137.539 Base-Backbone interact. energy: 0.534 local terms energy: -117.569042 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -453.339861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.339861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.384555 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -112.168 Base-Backbone interact. energy: -0.956 local terms energy: -129.547734 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -602.798579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237100 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.940508 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -578.672047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704700 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -160.372 Base-Backbone interact. energy: 0.812 local terms energy: -152.306841 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -551.642634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818396 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -151.756 Base-Backbone interact. energy: 1.839 local terms energy: -147.201759 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.009 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -558.628010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150152 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -141.574 Base-Backbone interact. energy: 0.484 local terms energy: -154.104143 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -521.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.352940 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.029 local terms energy: -145.864656 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 2.276 (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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -499.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.277643 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -128.488 Base-Backbone interact. energy: 3.276 local terms energy: -136.475826 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -483.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905365 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -132.055 Base-Backbone interact. energy: 1.295 local terms energy: -133.287099 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -501.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409859 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.456 local terms energy: -127.756725 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -462.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.438242 (E_RNA) where: Base-Base interactions energy: -351.469 where: short stacking energy: -127.072 Base-Backbone interact. energy: -0.933 local terms energy: -116.036566 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -477.228386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211724 (E_RNA) where: Base-Base interactions energy: -369.887 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.438 local terms energy: -109.887047 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -603.419288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.419288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131743 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.004 local terms energy: -164.880186 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.282 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -551.291655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592095 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.363 local terms energy: -148.587681 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -568.998449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399748 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.326 local terms energy: -153.095617 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -552.725716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162704 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -150.097 Base-Backbone interact. energy: 0.248 local terms energy: -145.238417 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -522.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832491 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.595 local terms energy: -133.886542 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -490.968399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563163 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -128.049 Base-Backbone interact. energy: 0.823 local terms energy: -111.299504 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -493.626421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.449146 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.984 local terms energy: -125.738490 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 1.823 (S_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: 39 Temperature: 1.250000 Total energy: -510.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015618 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -136.863 Base-Backbone interact. energy: -1.105 local terms energy: -135.343389 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -483.318278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542303 (E_RNA) where: Base-Base interactions energy: -355.458 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.699 local terms energy: -132.384600 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -481.210544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.210544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785364 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.553 local terms energy: -130.647326 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -601.373618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788434 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.000 local terms energy: -169.577413 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -555.146411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843962 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -154.784 Base-Backbone interact. energy: 1.669 local terms energy: -154.138246 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -39.761 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -568.628564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832273 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.165 local terms energy: -145.949737 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -541.582737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793148 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -147.172 Base-Backbone interact. energy: 0.788 local terms energy: -138.340829 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.210 (S_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: 40 Temperature: 1.100000 Total energy: -506.951789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985918 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.867 local terms energy: -124.518677 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -488.689181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.479293 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.665 local terms energy: -130.657870 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 4.790 (S_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: 40 Temperature: 1.200000 Total energy: -511.757304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581800 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.852 local terms energy: -139.920176 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.824 (S_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: 40 Temperature: 1.250000 Total energy: -489.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042210 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.701 local terms energy: -128.336371 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.225 (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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -482.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.750378 (E_RNA) where: Base-Base interactions energy: -351.654 where: short stacking energy: -127.761 Base-Backbone interact. energy: 0.834 local terms energy: -134.930117 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -460.475265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.475265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.271954 (E_RNA) where: Base-Base interactions energy: -349.097 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.061 local terms energy: -114.114684 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -612.632387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.632387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.895651 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -168.023207 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -585.589707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955747 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.204 local terms energy: -161.134824 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -551.565328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892581 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.307 local terms energy: -144.460234 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -524.794531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002125 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.113 local terms energy: -137.205609 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.321 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -532.866074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108211 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -145.005 Base-Backbone interact. energy: -1.654 local terms energy: -135.179730 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -491.551970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.551970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484453 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.565 local terms energy: -132.954939 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 6.932 (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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -494.245249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.652570 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -124.872 Base-Backbone interact. energy: 0.435 local terms energy: -132.847359 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.407 (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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -501.407900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070778 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -134.346 Base-Backbone interact. energy: 1.432 local terms energy: -135.897518 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 5.663 (S_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: 41 Temperature: 1.300000 Total energy: -481.513486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.489232 (E_RNA) where: Base-Base interactions energy: -361.702 where: short stacking energy: -136.168 Base-Backbone interact. energy: 2.991 local terms energy: -124.778299 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -473.368920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.368920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.219167 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.306 local terms energy: -116.388529 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -604.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557848 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.697 local terms energy: -161.814252 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -51.065 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -577.125984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394792 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.300 local terms energy: -159.485145 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -560.632080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066325 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -152.978 Base-Backbone interact. energy: 0.190 local terms energy: -142.032134 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -545.780814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134983 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -149.015 Base-Backbone interact. energy: 2.940 local terms energy: -136.268101 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -37.122 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -539.378533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618837 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -145.664 Base-Backbone interact. energy: 0.473 local terms energy: -144.278429 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -482.065535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294755 (E_RNA) where: Base-Base interactions energy: -352.232 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.412 local terms energy: -135.650348 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 6.229 (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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -507.553554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.820518 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -130.846 Base-Backbone interact. energy: 3.774 local terms energy: -140.376858 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -492.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762894 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.324 local terms energy: -121.563335 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -474.319037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963108 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -124.315 Base-Backbone interact. energy: 0.490 local terms energy: -124.455101 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -464.750514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.750514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186387 (E_RNA) where: Base-Base interactions energy: -352.674 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.155 local terms energy: -113.356950 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498190 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.000 local terms energy: -172.213114 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.298679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438870 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.237 local terms energy: -154.875097 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -46.094 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: 43 Temperature: 1.000000 Total energy: -555.102294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122887 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -156.092 Base-Backbone interact. energy: 0.232 local terms energy: -148.011570 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -543.850218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.850218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194202 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -146.949 Base-Backbone interact. energy: -1.272 local terms energy: -138.171594 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -41.359 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -537.177265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645205 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.963 local terms energy: -144.485286 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -526.083117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485163 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -146.889 Base-Backbone interact. energy: 2.052 local terms energy: -146.623567 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 2.402 (S_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: 43 Temperature: 1.200000 Total energy: -486.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900856 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.740 local terms energy: -134.163596 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -485.513929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.513929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298784 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -124.316 Base-Backbone interact. energy: -1.018 local terms energy: -114.834737 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -488.807446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.807446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975939 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.851 local terms energy: -127.249128 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -475.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.212423 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.220 local terms energy: -113.966891 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -583.182041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538155 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.471 local terms energy: -158.460320 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -44.937 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -607.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471444 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.041 local terms energy: -164.937686 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -52.461 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -563.531429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.531429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840096 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.297 local terms energy: -140.217563 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -551.761132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937019 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -150.255 Base-Backbone interact. energy: 4.155 local terms energy: -151.393403 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -42.739 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.563485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148553 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.107 local terms energy: -147.159961 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -512.192011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.273076 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -141.615 Base-Backbone interact. energy: 0.940 local terms energy: -130.086158 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -496.373702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.224114 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.922 local terms energy: -134.591156 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -492.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108977 (E_RNA) where: Base-Base interactions energy: -355.260 where: short stacking energy: -128.381 Base-Backbone interact. energy: -1.427 local terms energy: -138.421874 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 2.983 (S_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: 44 Temperature: 1.300000 Total energy: -476.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763624 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -125.652 Base-Backbone interact. energy: 2.013 local terms energy: -121.994799 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -471.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429841 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -132.498 Base-Backbone interact. energy: 2.935 local terms energy: -122.115254 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -588.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474965 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.099 local terms energy: -162.608656 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -597.712735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133553 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.000 local terms energy: -173.054567 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -566.927668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130538 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -160.844 Base-Backbone interact. energy: 8.424 local terms energy: -147.874804 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -545.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483288 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.439 local terms energy: -141.761184 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -543.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168327 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.364 local terms energy: -147.032769 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -497.012944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.012944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.374863 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.170 local terms energy: -143.184039 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.117 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -506.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.186129 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.321 local terms energy: -137.745093 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -34.605 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -506.054514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994237 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.812 local terms energy: -141.040338 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -469.826984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.826984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.552077 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -127.983 Base-Backbone interact. energy: 2.508 local terms energy: -123.640918 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -489.563401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.160273 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.268 local terms energy: -118.089144 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -591.102336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485368 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.938418 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -46.642 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: 46 Temperature: 0.950000 Total energy: -579.728724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796286 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.845 local terms energy: -149.550215 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -557.024057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751288 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -151.523 Base-Backbone interact. energy: 0.102 local terms energy: -145.707194 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.713 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -533.057630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.736175 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.242 local terms energy: -143.666991 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -43.130 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -513.848700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.848700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028195 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -135.992 Base-Backbone interact. energy: 1.527 local terms energy: -140.559379 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -532.561853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718446 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -142.090 Base-Backbone interact. energy: 0.881 local terms energy: -135.782263 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -501.165378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388003 (E_RNA) where: Base-Base interactions energy: -373.931 where: short stacking energy: -137.839 Base-Backbone interact. energy: 0.653 local terms energy: -129.110357 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -42.545 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -509.349660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397975 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -134.411 Base-Backbone interact. energy: 2.458 local terms energy: -129.972839 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -465.930567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985359 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.269 local terms energy: -121.326363 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -487.678519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257340 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.465 local terms energy: -117.620854 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -589.758633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242242 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.282 local terms energy: -153.188293 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.783 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: 47 Temperature: 0.950000 Total energy: -571.793613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108484 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.323 local terms energy: -149.898494 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -552.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544420 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.299 local terms energy: -145.770719 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -525.865706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395268 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -146.195 Base-Backbone interact. energy: 0.156 local terms energy: -132.134217 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -522.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590426 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.078 local terms energy: -134.900111 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -37.366 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -524.886533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.886533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.002840 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.678 local terms energy: -145.794709 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.010 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -521.361026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.591260 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.787 local terms energy: -135.199305 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -504.522667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814354 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.399 local terms energy: -129.682490 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -434.591482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.591482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.088486 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.384 local terms energy: -101.200844 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 3.497 (S_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: 47 Temperature: 1.350000 Total energy: -483.941462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500306 (E_RNA) where: Base-Base interactions energy: -349.842 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.488 local terms energy: -135.169412 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -36.978 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -579.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499308 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -154.758 Base-Backbone interact. energy: 3.177 local terms energy: -152.080254 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.034 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -593.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844513 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.009 local terms energy: -160.705059 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.480 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -522.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.867674 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.137 local terms energy: -138.369673 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -37.170 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: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -528.658764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173015 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -138.727 Base-Backbone interact. energy: -1.905 local terms energy: -135.933097 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.985019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203700 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -145.332 Base-Backbone interact. energy: 0.512 local terms energy: -142.435129 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -503.163097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293597 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -139.263 Base-Backbone interact. energy: 0.962 local terms energy: -129.208312 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -37.247 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -488.672996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.672996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811750 (E_RNA) where: Base-Base interactions energy: -360.875 where: short stacking energy: -135.742 Base-Backbone interact. energy: 2.033 local terms energy: -132.969162 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -510.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722424 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.786 local terms energy: -136.507103 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.892 (S_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: 48 Temperature: 1.300000 Total energy: -504.514090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500093 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.815 local terms energy: -126.423294 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.986 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -417.542817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.542817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.026294 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.240 local terms energy: -126.092251 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 3.483 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.500406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931371 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -166.586 Base-Backbone interact. energy: 0.045 local terms energy: -155.981621 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.318 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.808522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139634 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.569 local terms energy: -159.780560 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.359 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: 49 Temperature: 1.000000 Total energy: -528.292094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868638 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.027 local terms energy: -144.199539 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.358137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819712 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -146.332 Base-Backbone interact. energy: 2.187 local terms energy: -143.444956 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -524.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.975509 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.527 local terms energy: -136.803349 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -493.864260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522621 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -136.986 Base-Backbone interact. energy: 2.085 local terms energy: -126.430516 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -512.085078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.085078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988066 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.228 local terms energy: -125.966431 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.538 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -487.826091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.117577 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -130.937 Base-Backbone interact. energy: 1.180 local terms energy: -128.619107 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -499.992773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.992773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597959 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -135.136 Base-Backbone interact. energy: 2.302 local terms energy: -128.349456 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -427.351363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.921704 (E_RNA) where: Base-Base interactions energy: -322.599 where: short stacking energy: -114.733 Base-Backbone interact. energy: 0.140 local terms energy: -113.463512 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 8.570 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.276631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383536 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.041 local terms energy: -168.871621 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.798 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -586.602755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743752 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.665 local terms energy: -155.587999 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -533.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.059010 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.199 local terms energy: -144.916304 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -545.029228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003596 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -139.655 Base-Backbone interact. energy: -1.090 local terms energy: -151.577645 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 2.974 (S_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: 50 Temperature: 1.100000 Total energy: -527.997613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378129 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -140.124 Base-Backbone interact. energy: 1.954 local terms energy: -137.199698 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -42.359 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -492.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.037655 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -136.594 Base-Backbone interact. energy: 0.300 local terms energy: -119.959334 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.782 (S_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: 50 Temperature: 1.200000 Total energy: -495.544248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.544248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536562 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.866 local terms energy: -119.361498 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -506.071630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.934136 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -139.657 Base-Backbone interact. energy: -1.256 local terms energy: -131.944750 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -535.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.272065 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.434 local terms energy: -129.980628 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -420.717104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.717104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.011028 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.394 local terms energy: -115.421687 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -605.023054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.407448 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.122 local terms energy: -168.999889 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.275 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -583.941745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276515 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.240 local terms energy: -156.772728 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -46.478 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: 51 Temperature: 1.000000 Total energy: -517.061450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.151516 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -146.675 Base-Backbone interact. energy: 0.107 local terms energy: -137.416258 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -550.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905669 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -141.668 Base-Backbone interact. energy: 0.339 local terms energy: -151.728971 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -42.164 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -543.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710523 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -146.426 Base-Backbone interact. energy: 0.273 local terms energy: -147.525002 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 4.435 (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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -512.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.962006 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.684 local terms energy: -134.265769 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.925 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.371102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.371102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.099654 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.115 local terms energy: -127.021837 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -37.966 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -518.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.901104 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -140.056 Base-Backbone interact. energy: 1.774 local terms energy: -130.344011 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -501.536726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.536726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311746 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -130.751 Base-Backbone interact. energy: 0.110 local terms energy: -134.934338 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 5.775 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -418.920400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.920400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.563754 (E_RNA) where: Base-Base interactions energy: -310.875 where: short stacking energy: -103.239 Base-Backbone interact. energy: 0.031 local terms energy: -112.719687 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -585.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325169 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.282 local terms energy: -160.515627 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.957832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461370 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.935103 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.636 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -559.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567487 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -140.789 Base-Backbone interact. energy: -1.466 local terms energy: -145.643710 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -512.809384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762864 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -137.027 Base-Backbone interact. energy: 0.752 local terms energy: -145.493078 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 3.953 (S_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: 52 Temperature: 1.100000 Total energy: -516.831969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.831969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.068986 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.511 local terms energy: -136.720138 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.622 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -511.382364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863360 (E_RNA) where: Base-Base interactions energy: -371.878 where: short stacking energy: -138.084 Base-Backbone interact. energy: 0.275 local terms energy: -142.260347 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 2.481 (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: 52 Temperature: 1.200000 Total energy: -514.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508769 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -130.934 Base-Backbone interact. energy: 0.038 local terms energy: -138.084399 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -484.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.229155 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -134.592 Base-Backbone interact. energy: 3.475 local terms energy: -126.771929 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -518.778147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.415761 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.545 local terms energy: -139.630476 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -396.326457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.326457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.240013 (E_RNA) where: Base-Base interactions energy: -289.449 where: short stacking energy: -105.859 Base-Backbone interact. energy: 0.169 local terms energy: -112.959704 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -594.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232253 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.419 local terms energy: -167.234756 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.721633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937986 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.002 local terms energy: -172.010602 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -561.213281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718539 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.978 local terms energy: -151.235142 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -40.333 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -541.205506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.205506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320625 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.987 local terms energy: -148.323531 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -511.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813802 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.031 local terms energy: -142.572319 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.503 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -536.909373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579440 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.327 local terms energy: -129.736412 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -42.142 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -527.052898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108568 (E_RNA) where: Base-Base interactions energy: -387.550 where: short stacking energy: -140.890 Base-Backbone interact. energy: 2.081 local terms energy: -142.639738 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -515.649059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792207 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -134.189 Base-Backbone interact. energy: 2.572 local terms energy: -143.176132 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -479.155626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.155626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.849315 (E_RNA) where: Base-Base interactions energy: -354.804 where: short stacking energy: -133.740 Base-Backbone interact. energy: 1.297 local terms energy: -129.342811 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.437 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -409.924880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730705 (E_RNA) where: Base-Base interactions energy: -305.592 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.399 local terms energy: -108.740092 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 4.806 (S_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: 54 Temperature: 0.900000 Total energy: -600.513794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845324 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.011 local terms energy: -161.048430 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.565 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -576.256565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830057 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.301 local terms energy: -156.503164 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.651 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -549.650946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135219 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -150.631 Base-Backbone interact. energy: -1.673 local terms energy: -140.635314 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.717488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424290 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -145.135 Base-Backbone interact. energy: 1.954 local terms energy: -144.132325 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.781 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444353 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.268 local terms energy: -144.303092 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -494.920374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.920374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995143 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.100 local terms energy: -140.266584 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 3.075 (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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -512.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135833 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -139.817 Base-Backbone interact. energy: 1.646 local terms energy: -135.144859 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -37.993 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -507.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107063 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -142.576 Base-Backbone interact. energy: -1.407 local terms energy: -119.709482 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -478.375650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.375650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.326630 (E_RNA) where: Base-Base interactions energy: -350.011 where: short stacking energy: -125.262 Base-Backbone interact. energy: 0.243 local terms energy: -129.559013 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -35.886 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -414.126225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.126225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.874514 (E_RNA) where: Base-Base interactions energy: -308.540 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.800 local terms energy: -111.535033 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -599.186184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345649 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.029571 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -556.514089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689845 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.388 local terms energy: -146.484366 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -38.668 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -589.001210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132404 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.626 local terms energy: -163.456965 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -47.172 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -549.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317966 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -146.071 Base-Backbone interact. energy: 1.554 local terms energy: -152.791903 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -40.020 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -541.526561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482221 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.502 local terms energy: -148.702592 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -527.707268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.885203 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.497 local terms energy: -128.018247 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.178 (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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -488.836159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.747626 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -140.468 Base-Backbone interact. energy: 2.156 local terms energy: -124.768303 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 2.911 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -498.871944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081144 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -131.885 Base-Backbone interact. energy: 0.180 local terms energy: -138.359055 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -482.641634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285468 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.032 local terms energy: -136.369318 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -403.662359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.662359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276451 (E_RNA) where: Base-Base interactions energy: -301.008 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.478 local terms energy: -107.790575 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -29.543 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.211348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379794 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.004 local terms energy: -154.211119 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.652 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: 56 Temperature: 0.950000 Total energy: -547.944791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079423 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.319 local terms energy: -147.375094 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -581.417478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669496 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.229 local terms energy: -152.507651 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -544.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379517 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -144.874 Base-Backbone interact. energy: 2.226 local terms energy: -144.532037 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -544.771577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581151 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -148.528 Base-Backbone interact. energy: -1.207 local terms energy: -140.565435 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -41.895 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -527.820553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761324 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -139.081 Base-Backbone interact. energy: 0.308 local terms energy: -137.564520 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 2.941 (S_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: 56 Temperature: 1.200000 Total energy: -523.170734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772254 (E_RNA) where: Base-Base interactions energy: -376.111 where: short stacking energy: -137.863 Base-Backbone interact. energy: 1.073 local terms energy: -152.733707 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -40.239 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -499.849429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.849429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.992905 (E_RNA) where: Base-Base interactions energy: -378.234 where: short stacking energy: -134.621 Base-Backbone interact. energy: 0.002 local terms energy: -122.760754 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -422.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.673983 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -108.969 Base-Backbone interact. energy: 2.158 local terms energy: -115.326787 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 3.424 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -481.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.413168 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -126.526 Base-Backbone interact. energy: 1.798 local terms energy: -129.870446 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -42.365 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -613.725679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.725679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.920694 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.004 local terms energy: -166.334289 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.086593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281486 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.385 local terms energy: -143.482021 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -548.537615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706568 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -143.773 Base-Backbone interact. energy: 0.472 local terms energy: -142.703948 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -538.674500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.674500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644811 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -146.911 Base-Backbone interact. energy: -1.146 local terms energy: -140.794176 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -552.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275621 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.792 local terms energy: -136.732054 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -525.857035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.857035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.535307 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.535 local terms energy: -132.992258 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -533.242371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.467802 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -141.611 Base-Backbone interact. energy: 2.730 local terms energy: -141.113217 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -39.570 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.117542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.117542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990846 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -131.417 Base-Backbone interact. energy: 4.276 local terms energy: -123.995376 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. 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: -405.947239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.947239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.004401 (E_RNA) where: Base-Base interactions energy: -296.663 where: short stacking energy: -101.187 Base-Backbone interact. energy: -2.005 local terms energy: -115.336334 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -459.635655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120670 (E_RNA) where: Base-Base interactions energy: -333.835 where: short stacking energy: -126.709 Base-Backbone interact. energy: -1.279 local terms energy: -126.006148 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.093 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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.179119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391617 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.002 local terms energy: -169.506607 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.533 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: 58 Temperature: 0.950000 Total energy: -581.515641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699879 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.323 local terms energy: -147.697298 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -44.321 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -548.961662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198900 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.484 local terms energy: -143.171220 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -529.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819857 (E_RNA) where: Base-Base interactions energy: -387.215 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.098 local terms energy: -145.507588 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 3.381 (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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -562.243455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677453 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.285 local terms energy: -148.702970 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.369 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -516.488080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.488080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252644 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -139.802 Base-Backbone interact. energy: -1.054 local terms energy: -128.982118 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.654 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.589093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.589093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164417 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -131.538 Base-Backbone interact. energy: 3.733 local terms energy: -136.076311 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -515.149810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.149810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466069 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.871 local terms energy: -136.320028 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -468.536172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.536172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.650791 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.512 local terms energy: -137.171829 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -419.608803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.839639 (E_RNA) where: Base-Base interactions energy: -307.095 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.289 local terms energy: -118.455850 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.541209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687948 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.637409 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -580.755805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182377 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -155.826 Base-Backbone interact. energy: 0.165 local terms energy: -162.579792 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -44.468 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -552.185584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679392 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.357 local terms energy: -146.122042 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -39.789 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -562.360800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552744 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.365 local terms energy: -149.231588 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -515.107237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.107237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.697682 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.515 local terms energy: -140.346233 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -512.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.500522 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -141.975 Base-Backbone interact. energy: 1.731 local terms energy: -133.966391 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -38.098 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.100281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.100281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879001 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.665 local terms energy: -121.576164 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -38.194 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -484.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364403 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -134.215 Base-Backbone interact. energy: 1.719 local terms energy: -126.823144 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 2.386 (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: 59 Temperature: 1.300000 Total energy: -488.005775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.005775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303493 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.474 local terms energy: -123.209909 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -401.583003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.583003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.732581 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -107.004 Base-Backbone interact. energy: 0.721 local terms energy: -112.373901 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 9.150 (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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.883234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047119 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.696 local terms energy: -162.895477 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -604.559245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.559245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799628 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.000 local terms energy: -164.523692 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.554 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: 60 Temperature: 1.000000 Total energy: -551.254597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745484 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -151.155 Base-Backbone interact. energy: 2.747 local terms energy: -138.792528 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -39.640 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -572.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730242 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.173 local terms energy: -150.579082 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.723 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: 60 Temperature: 1.100000 Total energy: -524.375480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345234 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -149.068 Base-Backbone interact. energy: 1.634 local terms energy: -136.044357 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -523.095674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528968 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.770 local terms energy: -138.547927 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.846 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: 60 Temperature: 1.200000 Total energy: -507.601626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.805237 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -141.827 Base-Backbone interact. energy: 0.242 local terms energy: -123.293570 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -489.700521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.253475 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.071 local terms energy: -133.574420 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -490.249530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774879 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.617 local terms energy: -140.339196 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -406.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054622 (E_RNA) where: Base-Base interactions energy: -313.609 where: short stacking energy: -102.362 Base-Backbone interact. energy: 4.106 local terms energy: -104.551802 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -581.514914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.653770 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.849 local terms energy: -150.721092 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.589 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -604.826532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940015 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.074 local terms energy: -164.024096 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -557.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637925 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -150.718 Base-Backbone interact. energy: 1.587 local terms energy: -152.657818 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -568.421306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624246 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.197 local terms energy: -149.104821 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -44.645 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -540.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.711582 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -143.496 Base-Backbone interact. energy: 1.226 local terms energy: -157.620788 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -40.345 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: 61 Temperature: 1.150000 Total energy: -532.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946535 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.673 local terms energy: -131.671603 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -518.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636614 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -139.695 Base-Backbone interact. energy: 7.255 local terms energy: -143.558859 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -495.968670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671682 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.166 local terms energy: -141.467313 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -478.102375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493927 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.253 local terms energy: -126.910054 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -391.896680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.896680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.749190 (E_RNA) where: Base-Base interactions energy: -310.033 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.124 local terms energy: -86.592118 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -25.103 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: 62 Temperature: 0.900000 Total energy: -599.448202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571037 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -162.950984 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.567 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: 62 Temperature: 0.950000 Total energy: -582.137074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320082 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.522 local terms energy: -154.036143 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -44.692 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -569.704846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949342 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -150.377 Base-Backbone interact. energy: -1.509 local terms energy: -160.513435 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.647692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087350 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -142.991 Base-Backbone interact. energy: 2.609 local terms energy: -152.301307 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -44.039 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -536.723869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078404 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -137.823 Base-Backbone interact. energy: -2.354 local terms energy: -141.507103 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.541 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -513.159557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.159557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501812 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -141.179 Base-Backbone interact. energy: 1.681 local terms energy: -142.773964 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.514 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -506.455528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.455528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565540 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -145.014 Base-Backbone interact. energy: 1.357 local terms energy: -130.203529 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -39.670 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -491.553340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.553340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.068067 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.482 local terms energy: -119.174939 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -477.936973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.112892 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -133.762 Base-Backbone interact. energy: 0.465 local terms energy: -119.739846 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -413.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.146704 (E_RNA) where: Base-Base interactions energy: -303.685 where: short stacking energy: -121.658 Base-Backbone interact. energy: -1.359 local terms energy: -122.102007 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 13.727 (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: 63 Temperature: 0.900000 Total energy: -601.526606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639345 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.001 local terms energy: -163.808856 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.912 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -573.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274969 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -147.269 Base-Backbone interact. energy: 0.125 local terms energy: -156.874969 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -571.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225808 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.749 local terms energy: -150.813769 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.812011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414237 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.238 local terms energy: -149.994245 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -536.845653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977584 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.045 local terms energy: -142.081429 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382365 (E_RNA) where: Base-Base interactions energy: -381.470 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.708 local terms energy: -141.205166 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -40.721 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -505.554025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.554025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327866 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -141.544 Base-Backbone interact. energy: 0.989 local terms energy: -134.771095 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -494.259359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.259359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360478 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.588 local terms energy: -133.503943 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -482.185180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522247 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.458 local terms energy: -122.529408 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -402.095438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.095438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.732397 (E_RNA) where: Base-Base interactions energy: -300.998 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.300 local terms energy: -108.434521 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 7.637 (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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -577.935402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327069 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -151.999 Base-Backbone interact. energy: -1.110 local terms energy: -153.721197 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211614 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.007 local terms energy: -162.806983 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -575.653034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043117 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.407 local terms energy: -153.700601 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -568.696640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152007 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.470 local terms energy: -142.118997 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -45.051 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -534.556289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116757 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.948 local terms energy: -137.693499 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.512 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -536.383255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.154868 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.158 local terms energy: -132.587200 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.553 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -495.749726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.749726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916652 (E_RNA) where: Base-Base interactions energy: -369.961 where: short stacking energy: -132.703 Base-Backbone interact. energy: -0.185 local terms energy: -130.771042 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -497.128350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008907 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.682 local terms energy: -117.843699 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -397.101485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.645537 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.954 local terms energy: -114.377878 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 8.544 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -452.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432250 (E_RNA) where: Base-Base interactions energy: -341.275 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.109 local terms energy: -113.048695 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -577.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709159 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -158.611 Base-Backbone interact. energy: 5.739 local terms energy: -153.788950 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.432101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592611 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.123 local terms energy: -160.350614 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.268 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: 65 Temperature: 1.000000 Total energy: -570.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973689 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.225 local terms energy: -163.451126 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.086 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -543.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809549 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.264 local terms energy: -143.231204 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.685 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.928012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167259 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -149.674 Base-Backbone interact. energy: 2.185 local terms energy: -147.481414 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -528.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159111 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.982 local terms energy: -133.044289 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -504.573359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.295043 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -134.965 Base-Backbone interact. energy: 0.121 local terms energy: -133.495677 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -492.544763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916031 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -135.608 Base-Backbone interact. energy: 1.829 local terms energy: -128.756365 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 3.371 (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: 65 Temperature: 1.300000 Total energy: -401.741670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.013489 (E_RNA) where: Base-Base interactions energy: -308.946 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.173 local terms energy: -103.893695 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 11.272 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -459.809970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.211976 (E_RNA) where: Base-Base interactions energy: -344.582 where: short stacking energy: -120.126 Base-Backbone interact. energy: 1.451 local terms energy: -118.081043 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -578.748148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889576 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -159.183 Base-Backbone interact. energy: 0.967 local terms energy: -148.814493 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -595.612914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875615 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.708100 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -577.211116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435442 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.970 local terms energy: -153.297369 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.898 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -540.716511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.716511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645132 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -143.374 Base-Backbone interact. energy: 1.454 local terms energy: -146.175026 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.929 (S_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: -545.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.808213 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -151.946 Base-Backbone interact. energy: 4.709 local terms energy: -138.584360 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -38.667 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -544.263308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480180 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.983 local terms energy: -139.110798 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -501.163004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.163004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.607053 (E_RNA) where: Base-Base interactions energy: -376.164 where: short stacking energy: -135.877 Base-Backbone interact. energy: -1.232 local terms energy: -129.211269 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.589406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.589406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194932 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -146.289 Base-Backbone interact. energy: -1.084 local terms energy: -136.455255 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -465.060955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.357719 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.078 local terms energy: -113.306067 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -434.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423135 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.493 local terms energy: -112.817058 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -576.473672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536289 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.323 local terms energy: -151.757674 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -576.613321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665257 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.223 local terms energy: -147.433443 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -589.053478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338325 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.019 local terms energy: -153.827607 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.802 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -551.575021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343338 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -147.991 Base-Backbone interact. energy: 2.762 local terms energy: -148.710423 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -41.976 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.142936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.142936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509868 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -140.900 Base-Backbone interact. energy: 3.182 local terms energy: -140.576848 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -39.240 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -536.514510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911106 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -148.607 Base-Backbone interact. energy: 3.127 local terms energy: -132.394975 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -533.793505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.048018 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -142.612 Base-Backbone interact. energy: 3.613 local terms energy: -139.768255 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -493.181946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657475 (E_RNA) where: Base-Base interactions energy: -360.365 where: short stacking energy: -131.008 Base-Backbone interact. energy: 0.622 local terms energy: -136.914697 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.301 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.097974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.097974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.076712 (E_RNA) where: Base-Base interactions energy: -349.687 where: short stacking energy: -124.510 Base-Backbone interact. energy: 2.459 local terms energy: -130.848832 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -436.165412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287815 (E_RNA) where: Base-Base interactions energy: -329.043 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.385 local terms energy: -115.859489 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762039 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.334 local terms energy: -154.609300 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -567.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920785 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -156.294 Base-Backbone interact. energy: 1.045 local terms energy: -147.126423 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -41.178 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -588.043629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370462 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.004 local terms energy: -162.236940 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -559.379444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937592 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -150.664 Base-Backbone interact. energy: -1.005 local terms energy: -141.254895 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -44.226 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092903 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -151.080 Base-Backbone interact. energy: -1.343 local terms energy: -135.936989 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.687 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -519.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643755 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.076 local terms energy: -130.890654 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -35.870 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -514.293895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899676 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.143 local terms energy: -128.069726 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -506.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.163351 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -144.219 Base-Backbone interact. energy: 0.359 local terms energy: -128.256798 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -42.870 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -492.460887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.460887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.083230 (E_RNA) where: Base-Base interactions energy: -359.773 where: short stacking energy: -130.304 Base-Backbone interact. energy: 0.108 local terms energy: -134.418023 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.393 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -446.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.154647 (E_RNA) where: Base-Base interactions energy: -335.491 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.470 local terms energy: -123.193211 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 12.353 (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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -581.596679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993165 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.588 local terms energy: -160.052427 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -594.572402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140235 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.043 local terms energy: -165.661334 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -558.818063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955861 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.916 local terms energy: -140.980546 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -565.882589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322292 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.396 local terms energy: -144.808382 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -544.141855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211719 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -143.181 Base-Backbone interact. energy: 1.067 local terms energy: -141.868817 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -527.525223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112670 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -144.964 Base-Backbone interact. energy: 0.211 local terms energy: -125.763217 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -39.227 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -495.725706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560716 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.951 local terms energy: -128.541719 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -500.492609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293637 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.023 local terms energy: -135.049750 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.811 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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -495.875259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.875259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819834 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -127.097 Base-Backbone interact. energy: -1.867 local terms energy: -135.008928 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -36.345 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -442.175249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.175249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.992731 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -115.482 Base-Backbone interact. energy: 2.110 local terms energy: -110.081957 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -30.213 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -602.844292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995875 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.018 local terms energy: -167.334235 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.683 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: 70 Temperature: 0.950000 Total energy: -581.182222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441771 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.255 local terms energy: -159.486048 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -569.859234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421874 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.727 local terms energy: -165.779109 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -46.134 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -540.198637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.198637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785833 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -156.703 Base-Backbone interact. energy: -1.291 local terms energy: -132.674543 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.169 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -516.223989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.223989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305778 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -138.527 Base-Backbone interact. energy: 0.497 local terms energy: -130.257329 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -522.738447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008143 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.026 local terms energy: -134.009467 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.270 (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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -494.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060231 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -135.175 Base-Backbone interact. energy: 1.451 local terms energy: -135.356493 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -502.536871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420577 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.580 local terms energy: -122.981608 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -487.227122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.227122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.031062 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -132.769 Base-Backbone interact. energy: -1.075 local terms energy: -114.266647 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -38.670 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -446.349719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.349719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271051 (E_RNA) where: Base-Base interactions energy: -334.826 where: short stacking energy: -117.447 Base-Backbone interact. energy: 1.376 local terms energy: -117.821473 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 4.921 (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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.980227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.337585 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.902934 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.352 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -589.109021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212348 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.418 local terms energy: -162.881385 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -45.483 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -569.914985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250873 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.860 local terms energy: -154.900220 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -43.461 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -540.748361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372431 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.589 local terms energy: -154.897732 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -37.491 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -548.296336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570166 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -148.951 Base-Backbone interact. energy: 1.008 local terms energy: -141.912203 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.336 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -527.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.267666 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -150.194 Base-Backbone interact. energy: 0.244 local terms energy: -129.982323 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -512.907031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328228 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -139.292 Base-Backbone interact. energy: 0.078 local terms energy: -141.334416 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.454386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.454386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478607 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -123.087 Base-Backbone interact. energy: -1.495 local terms energy: -141.485624 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -481.785456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530434 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -122.551 Base-Backbone interact. energy: 4.272 local terms energy: -133.010753 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -444.996831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606346 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.939 local terms energy: -122.848854 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 9.610 (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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -596.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758235 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -161.451403 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -582.680008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945753 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.134 local terms energy: -158.837131 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.963109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.281683 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -160.783 Base-Backbone interact. energy: 0.636 local terms energy: -150.403140 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -538.254771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750228 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -145.075 Base-Backbone interact. energy: 1.992 local terms energy: -142.438559 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -544.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196946 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.578 local terms energy: -147.359880 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -38.468 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -529.648714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699330 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -146.961 Base-Backbone interact. energy: -1.201 local terms energy: -138.682537 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -507.394374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.054457 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.552 local terms energy: -124.209895 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.660 (S_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: 72 Temperature: 1.250000 Total energy: -496.614666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.614666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748726 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.071 local terms energy: -128.865867 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -466.908805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.908805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132534 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -130.984 Base-Backbone interact. energy: -0.388 local terms energy: -123.632302 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -462.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406377 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -134.891 Base-Backbone interact. energy: 0.904 local terms energy: -118.913667 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -601.056587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209445 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -161.350872 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.392 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -580.067573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205670 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.279 local terms energy: -163.399978 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -44.876 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -561.956008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224634 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.171 local terms energy: -142.672949 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.876 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: 73 Temperature: 1.050000 Total energy: -546.489802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054827 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -139.935 Base-Backbone interact. energy: 0.422 local terms energy: -144.434281 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -521.129196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949453 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.710 local terms energy: -144.415098 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -530.085187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044587 (E_RNA) where: Base-Base interactions energy: -395.462 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.162 local terms energy: -135.420250 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -39.353 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -512.472746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.472746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.654292 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.116 local terms energy: -134.228924 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -37.026 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -501.961985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.961985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344976 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -137.299 Base-Backbone interact. energy: 0.649 local terms energy: -133.447163 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -448.817778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.817778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.661843 (E_RNA) where: Base-Base interactions energy: -336.252 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.700 local terms energy: -121.709691 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -458.693544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.693544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.978156 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.090 local terms energy: -117.298540 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.813202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.813202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.022155 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.574 local terms energy: -163.647885 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -580.399071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853068 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.100 local terms energy: -162.798832 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -564.962144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414811 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.297 local terms energy: -145.766335 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -541.337013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.337013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987554 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.264 local terms energy: -139.401594 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -41.886 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -540.943024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704867 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -143.242 Base-Backbone interact. energy: 2.152 local terms energy: -149.665447 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.723 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -537.687428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997503 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -145.506 Base-Backbone interact. energy: 0.253 local terms energy: -146.448885 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.046134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730103 (E_RNA) where: Base-Base interactions energy: -367.544 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.461 local terms energy: -135.724842 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 2.684 (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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747779 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -137.674 Base-Backbone interact. energy: 6.023 local terms energy: -124.848475 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -37.598 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -479.746328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956501 (E_RNA) where: Base-Base interactions energy: -354.254 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.169 local terms energy: -127.534017 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -432.182649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.182649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710968 (E_RNA) where: Base-Base interactions energy: -334.662 where: short stacking energy: -119.909 Base-Backbone interact. energy: -0.291 local terms energy: -107.757759 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 10.528 (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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.863880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167203 (E_RNA) where: Base-Base interactions energy: -448.815 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.042 local terms energy: -157.310863 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.477 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: 75 Temperature: 0.950000 Total energy: -575.749605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089213 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.214 local terms energy: -150.934360 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -567.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036718 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.073 local terms energy: -154.936556 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -555.345047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834692 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -154.355 Base-Backbone interact. energy: 6.624 local terms energy: -142.038030 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.712 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -528.192059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.143992 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -141.803 Base-Backbone interact. energy: 0.077 local terms energy: -137.110180 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.440 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -506.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548305 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -132.479 Base-Backbone interact. energy: 0.015 local terms energy: -133.793380 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -527.755443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566064 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -146.188 Base-Backbone interact. energy: -1.449 local terms energy: -140.412799 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -506.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307714 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.806 local terms energy: -136.472060 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -37.021 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -486.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273527 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.962 local terms energy: -132.789345 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.814 (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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -423.104849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.104849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.023332 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.475 local terms energy: -108.345859 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.797583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880094 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.000 local terms energy: -161.089369 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -579.766520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.766520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115300 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.226 local terms energy: -147.791418 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.519987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727804 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -153.044 Base-Backbone interact. energy: 1.003 local terms energy: -134.942282 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.698 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -567.491066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964117 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.417 local terms energy: -146.119141 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -531.096381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639103 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -139.000 Base-Backbone interact. energy: 4.126 local terms energy: -138.533206 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -501.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.977054 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -132.137 Base-Backbone interact. energy: 0.326 local terms energy: -133.263342 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -41.469 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -527.351626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.351626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.403327 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.408 local terms energy: -140.834105 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -523.664755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151696 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -141.370 Base-Backbone interact. energy: -1.086 local terms energy: -134.126594 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -36.796 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -480.393165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.393165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878165 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.300 local terms energy: -118.048386 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. 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: -419.695368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.695368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204707 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -107.839 Base-Backbone interact. energy: -1.207 local terms energy: -122.131939 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 8.509 (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: 77 Temperature: 0.900000 Total energy: -608.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.455045 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.000 local terms energy: -159.682433 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.448 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -579.658759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733251 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.378 local terms energy: -151.353693 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -558.774934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204328 (E_RNA) where: Base-Base interactions energy: -407.101 where: short stacking energy: -148.792 Base-Backbone interact. energy: 1.322 local terms energy: -153.425423 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -532.381420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343391 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -146.955 Base-Backbone interact. energy: 3.026 local terms energy: -134.238505 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -38.034 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -554.888758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053534 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.214 local terms energy: -147.404875 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -531.619135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707113 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -138.741 Base-Backbone interact. energy: 2.100 local terms energy: -141.350702 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -498.536501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299613 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -141.827 Base-Backbone interact. energy: 0.742 local terms energy: -129.262320 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.985 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: 77 Temperature: 1.250000 Total energy: -507.433149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.433149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243593 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -138.037 Base-Backbone interact. energy: 1.207 local terms energy: -128.584761 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 2.810 (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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -479.540447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.408559 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -125.553 Base-Backbone interact. energy: 0.353 local terms energy: -109.065426 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -35.560 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -419.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.810252 (E_RNA) where: Base-Base interactions energy: -307.583 where: short stacking energy: -107.156 Base-Backbone interact. energy: 0.330 local terms energy: -120.557421 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -601.962969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384309 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -158.300645 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.551 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -575.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547450 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.367 local terms energy: -156.354597 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -45.120 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: 78 Temperature: 1.000000 Total energy: -567.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637133 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -151.949 Base-Backbone interact. energy: 1.140 local terms energy: -155.621516 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -42.503 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -544.078285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177666 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.197 local terms energy: -142.386123 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.840 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -549.217913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751501 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -147.327 Base-Backbone interact. energy: 0.947 local terms energy: -137.194235 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -553.827358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.827358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979844 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.290 local terms energy: -141.170926 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -523.098001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.098001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367000 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.413 local terms energy: -140.721769 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.434 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -490.612811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.862904 (E_RNA) where: Base-Base interactions energy: -351.727 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.831 local terms energy: -140.304987 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -457.797300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.797300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.821615 (E_RNA) where: Base-Base interactions energy: -340.021 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.783 local terms energy: -126.017234 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -481.535538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.208034 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -136.521 Base-Backbone interact. energy: 1.308 local terms energy: -117.941235 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -608.215127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322155 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.854 local terms energy: -168.507414 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -52.384 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: 79 Temperature: 0.950000 Total energy: -559.903460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631551 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.873 local terms energy: -150.604287 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -580.475259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656444 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.811 local terms energy: -152.421576 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -540.069693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.955391 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.719 local terms energy: -136.337053 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.854 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -536.721628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499460 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.131 local terms energy: -143.910740 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -550.412115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.793493 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.672 local terms energy: -148.890766 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -524.519052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.088585 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -145.711 Base-Backbone interact. energy: 5.021 local terms energy: -132.142504 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -41.315 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -494.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114820 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -131.728 Base-Backbone interact. energy: 5.968 local terms energy: -135.889889 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -474.700686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.154913 (E_RNA) where: Base-Base interactions energy: -347.710 where: short stacking energy: -133.203 Base-Backbone interact. energy: -1.179 local terms energy: -135.265999 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -486.885609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258185 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -127.845 Base-Backbone interact. energy: 5.184 local terms energy: -128.111526 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -39.275 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -606.759857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938256 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.002 local terms energy: -169.662663 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -564.910433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704842 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -148.816 Base-Backbone interact. energy: 0.253 local terms energy: -150.585964 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -568.391840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506002 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.083 local terms energy: -145.191614 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.424 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -548.980348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259402 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.596 local terms energy: -136.952114 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -562.619734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649057 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.464 local terms energy: -136.738398 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -526.416944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978931 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.025 local terms energy: -134.800586 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -38.501 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -528.307776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.307776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866398 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -148.092 Base-Backbone interact. energy: 0.205 local terms energy: -130.378183 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -496.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954856 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.909 local terms energy: -134.639345 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -474.275162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.675457 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.334 local terms energy: -122.043014 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302280 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -128.665 Base-Backbone interact. energy: 0.172 local terms energy: -117.208153 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 2.480 (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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.432345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526704 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.000 local terms energy: -168.470459 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -49.033 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -578.792341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409146 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.071 local terms energy: -154.082596 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -45.761 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -561.361183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656513 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.169 local terms energy: -138.182198 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -559.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068106 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.738 local terms energy: -143.827657 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -538.859862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923594 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.825 local terms energy: -136.900037 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.064 (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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258496 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -147.142 Base-Backbone interact. energy: 0.384 local terms energy: -138.303253 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -530.004481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592477 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -140.260 Base-Backbone interact. energy: 0.014 local terms energy: -130.587706 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -41.963 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -493.575931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.349073 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -137.136 Base-Backbone interact. energy: 0.710 local terms energy: -130.164585 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 5.773 (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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -469.418965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181207 (E_RNA) where: Base-Base interactions energy: -348.622 where: short stacking energy: -132.382 Base-Backbone interact. energy: -1.053 local terms energy: -125.505859 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -473.717929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.976524 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.021 local terms energy: -123.218674 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.735969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835057 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.575 local terms energy: -163.898981 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -574.903301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.903301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100644 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.399 local terms energy: -157.931567 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -579.978505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049300 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.576 local terms energy: -152.825916 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -560.322950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456646 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -154.112 Base-Backbone interact. energy: 0.696 local terms energy: -144.618761 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -545.879215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484039 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -145.077 Base-Backbone interact. energy: -1.492 local terms energy: -146.809394 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -523.976405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.983353 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -138.411 Base-Backbone interact. energy: 0.174 local terms energy: -139.729533 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.721 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -520.149028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.474531 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -146.021 Base-Backbone interact. energy: 2.210 local terms energy: -131.656402 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -506.244252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.244252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347074 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -135.318 Base-Backbone interact. energy: -1.131 local terms energy: -135.467825 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289465 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -133.597 Base-Backbone interact. energy: 1.460 local terms energy: -123.112655 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -465.943180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449918 (E_RNA) where: Base-Base interactions energy: -348.242 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.838 local terms energy: -118.369555 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -35.861 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.999671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.150546 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.001 local terms energy: -165.038939 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.363 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -580.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534353 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.148 local terms energy: -154.884572 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.348 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -575.172644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408191 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.473 local terms energy: -148.357290 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -556.774164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051110 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -145.584 Base-Backbone interact. energy: 3.326 local terms energy: -145.213201 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.536 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -544.245306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053586 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -138.727 Base-Backbone interact. energy: -2.213 local terms energy: -163.153527 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.749060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.412180 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.266 local terms energy: -136.989548 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -507.538114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.538114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328581 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -131.151 Base-Backbone interact. energy: 0.639 local terms energy: -133.457914 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -35.781 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.724918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.792393 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -138.538 Base-Backbone interact. energy: -1.528 local terms energy: -137.288115 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. 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: -501.910526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872042 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.192 local terms energy: -136.424809 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -464.789723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.789723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.220001 (E_RNA) where: Base-Base interactions energy: -352.981 where: short stacking energy: -127.060 Base-Backbone interact. energy: 1.289 local terms energy: -114.528774 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.709843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.099705 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.123 local terms energy: -155.303312 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -585.547981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.694385 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.156 local terms energy: -150.735286 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -47.024 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -568.495694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.051022 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.582 local terms energy: -149.465408 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -555.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509361 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -152.227 Base-Backbone interact. energy: 1.506 local terms energy: -148.635562 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -541.542451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059308 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -147.383 Base-Backbone interact. energy: 0.202 local terms energy: -142.611271 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -536.646175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099720 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -145.233 Base-Backbone interact. energy: 1.564 local terms energy: -139.383009 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -517.739545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138146 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -139.483 Base-Backbone interact. energy: 1.541 local terms energy: -133.640760 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -525.649593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.649593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.049092 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.078 local terms energy: -150.563145 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -496.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618753 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.563 local terms energy: -126.471221 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -40.660 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -482.317571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.317571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151578 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.087 local terms energy: -123.400851 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.697567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107259 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.002 local terms energy: -170.469872 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -574.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636992 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -158.377 Base-Backbone interact. energy: 0.288 local terms energy: -151.472459 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -43.641 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: 85 Temperature: 1.000000 Total energy: -570.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740949 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.051 local terms energy: -149.967254 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -41.979 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -552.420539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654208 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -147.308 Base-Backbone interact. energy: 1.183 local terms energy: -141.533004 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -536.915027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278836 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.130 local terms energy: -138.186168 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -36.133 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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.057877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856713 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.668 local terms energy: -144.693515 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -536.155981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665640 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -154.293 Base-Backbone interact. energy: 1.255 local terms energy: -121.467723 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -42.466 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: 85 Temperature: 1.250000 Total energy: -517.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895213 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.219 local terms energy: -139.801684 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.697 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: 85 Temperature: 1.300000 Total energy: -496.800712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.483729 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -132.373 Base-Backbone interact. energy: 0.837 local terms energy: -128.984199 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -456.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.800622 (E_RNA) where: Base-Base interactions energy: -334.616 where: short stacking energy: -121.304 Base-Backbone interact. energy: 0.346 local terms energy: -127.530800 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.544667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606507 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.005 local terms energy: -176.116140 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -583.597763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316316 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.406 local terms energy: -151.765300 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -46.170 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -565.589501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838401 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -156.536 Base-Backbone interact. energy: -1.068 local terms energy: -153.951704 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -563.748745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.188330 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.004 local terms energy: -141.895494 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039249 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.275 local terms energy: -133.113809 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.344501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624201 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -146.831 Base-Backbone interact. energy: 1.508 local terms energy: -133.923025 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -534.731886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146817 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.867 local terms energy: -136.322325 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -515.953857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543496 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.442 local terms energy: -126.929190 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -491.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348343 (E_RNA) where: Base-Base interactions energy: -353.410 where: short stacking energy: -129.654 Base-Backbone interact. energy: 1.544 local terms energy: -140.482340 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -38.396 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.929245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537677 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.359 local terms energy: -128.384045 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -604.253187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531530 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.016 local terms energy: -163.572391 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.833240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.110060 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.173 local terms energy: -157.763587 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -46.910 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -565.375386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136938 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -152.091 Base-Backbone interact. energy: 0.097 local terms energy: -155.974480 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -43.096 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -535.244502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793459 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.170 local terms energy: -151.122520 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.496 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.007847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393566 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.003 local terms energy: -142.849736 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -45.404 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -531.251151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847227 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -144.881 Base-Backbone interact. energy: 2.417 local terms energy: -137.761490 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.874 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.686583 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -141.438 Base-Backbone interact. energy: 4.464 local terms energy: -143.141673 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.621 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -528.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.992402 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -141.937 Base-Backbone interact. energy: -2.206 local terms energy: -145.157692 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -492.288860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081701 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -134.173 Base-Backbone interact. energy: 0.843 local terms energy: -134.265769 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 5.793 (S_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: 87 Temperature: 1.350000 Total energy: -474.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.052658 (E_RNA) where: Base-Base interactions energy: -357.073 where: short stacking energy: -126.485 Base-Backbone interact. energy: 2.561 local terms energy: -123.540537 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 3.614 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.608341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730507 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.014 local terms energy: -162.887634 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -587.776662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969128 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.328 local terms energy: -165.421870 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -558.866739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972531 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -153.911 Base-Backbone interact. energy: 1.428 local terms energy: -143.968212 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.106 (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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -531.952141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626251 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.017 local terms energy: -144.563865 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -39.633 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -568.481817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561345 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.028 local terms energy: -144.056708 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -537.870763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490675 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -151.009 Base-Backbone interact. energy: 0.225 local terms energy: -129.138914 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.053 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: 88 Temperature: 1.200000 Total energy: -541.514415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.514415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946769 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.030 local terms energy: -139.129795 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -45.419 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -516.926511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.926511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864495 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.149 local terms energy: -126.776152 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -477.076739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.724679 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.401 local terms energy: -126.771887 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -468.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.363131 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.378 local terms energy: -123.354528 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.889 (S_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: -603.667832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.667832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.697191 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.047 local terms energy: -162.278007 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -583.314585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435112 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.494 local terms energy: -153.053058 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -563.203525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449651 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -146.729 Base-Backbone interact. energy: 1.416 local terms energy: -154.592326 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.598 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: 89 Temperature: 1.050000 Total energy: -581.233396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591797 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.002 local terms energy: -146.674418 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -512.874723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784515 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -144.099 Base-Backbone interact. energy: 1.204 local terms energy: -124.569450 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -36.298 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -554.018699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809543 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.143 local terms energy: -146.705869 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -542.214986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.918766 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -148.654 Base-Backbone interact. energy: 1.160 local terms energy: -133.477674 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -512.832100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628059 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.381 local terms energy: -148.664110 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -504.043914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971381 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -132.542 Base-Backbone interact. energy: 0.597 local terms energy: -133.974971 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -37.170 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -467.698207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.698207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440529 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.030 local terms energy: -121.713903 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -601.844214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103920 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.000 local terms energy: -164.310117 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -580.966494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367076 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.413 local terms energy: -151.882027 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -577.405714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779390 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.282 local terms energy: -150.059709 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -551.723570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375228 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.030 local terms energy: -142.267867 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -40.891 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -553.474075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.474075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015357 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.132 local terms energy: -143.189845 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -510.506132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174026 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -140.379 Base-Backbone interact. energy: 0.446 local terms energy: -130.037766 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -541.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090601 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.042 local terms energy: -154.578090 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -41.736 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -515.909565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987141 (E_RNA) where: Base-Base interactions energy: -380.224 where: short stacking energy: -129.961 Base-Backbone interact. energy: -1.188 local terms energy: -135.574808 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.876 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -504.179436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223117 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -135.053 Base-Backbone interact. energy: 0.456 local terms energy: -136.904829 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -481.746232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.180513 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -133.518 Base-Backbone interact. energy: 3.030 local terms energy: -123.883100 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 2.434 (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: 91 Temperature: 0.900000 Total energy: -603.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114273 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.282 local terms energy: -160.453642 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.098 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -591.867214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208082 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.022 local terms energy: -153.432330 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.144 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -566.047158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561660 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.536 local terms energy: -154.674662 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -545.288528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715619 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -149.441 Base-Backbone interact. energy: 2.831 local terms energy: -138.930140 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -554.837559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297517 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.582 local terms energy: -145.876643 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -514.992434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.992434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891218 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.487 local terms energy: -138.509792 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.402 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -520.836836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.836836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634499 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.681 local terms energy: -143.992348 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -505.903934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.824328 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.863 local terms energy: -139.587609 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -498.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609880 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -130.925 Base-Backbone interact. energy: 2.955 local terms energy: -131.656085 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -474.898807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261077 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.154 local terms energy: -126.919622 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846494 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.416 local terms energy: -167.129000 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -609.349058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.349058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656174 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.002 local terms energy: -169.456690 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.646 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -571.709222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856955 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.235 local terms energy: -151.563274 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234472 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -151.701 Base-Backbone interact. energy: -1.343 local terms energy: -139.225488 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -554.315993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378693 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.476 local terms energy: -140.556460 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -507.261282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.261282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090580 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.880 local terms energy: -138.494500 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -508.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.278559 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.453 local terms energy: -137.591909 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -490.298412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305870 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -134.948 Base-Backbone interact. energy: 1.088 local terms energy: -121.620080 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -488.106443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.106443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091233 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.063 local terms energy: -129.125984 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -477.080040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828356 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.082 local terms energy: -118.908896 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -610.946694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.006177 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -165.686720 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.215 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -590.726011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.030633 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.130 local terms energy: -160.828444 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -565.777994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279144 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.772 local terms energy: -150.859844 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -558.114356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.264023 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.340 local terms energy: -148.030627 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -44.841 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -552.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.752885 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.751 local terms energy: -142.874641 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -38.678 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -493.374686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.374686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333116 (E_RNA) where: Base-Base interactions energy: -365.320 where: short stacking energy: -129.503 Base-Backbone interact. energy: 0.264 local terms energy: -129.276942 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397968 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.704 local terms energy: -140.997775 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -483.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297247 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -131.166 Base-Backbone interact. energy: 2.251 local terms energy: -129.013691 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -515.140893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.939193 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -136.768 Base-Backbone interact. energy: 0.038 local terms energy: -131.555606 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -452.994831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.994831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.774586 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -124.108 Base-Backbone interact. energy: 1.022 local terms energy: -110.817832 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -601.979482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296012 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.078 local terms energy: -159.531713 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -592.161021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366658 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.046 local terms energy: -147.689744 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -565.526302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602520 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.049 local terms energy: -147.931020 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.752193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825281 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.072 local terms energy: -146.448148 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -542.490305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308495 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -141.039 Base-Backbone interact. energy: 0.270 local terms energy: -137.344838 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -512.959257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.567788 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.126 local terms energy: -125.549042 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.955 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -503.551437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.721210 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -133.093 Base-Backbone interact. energy: 0.360 local terms energy: -128.025152 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -36.240 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -497.436312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953605 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -134.908 Base-Backbone interact. energy: 1.314 local terms energy: -128.887206 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -488.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081247 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -130.780 Base-Backbone interact. energy: 3.237 local terms energy: -121.519739 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -494.434074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.434074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.345515 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -134.241 Base-Backbone interact. energy: 2.480 local terms energy: -138.934142 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -41.214 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -604.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.375217 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.008 local terms energy: -165.519560 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.692 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -574.338796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572073 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.286 local terms energy: -147.465631 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -597.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772341 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.043 local terms energy: -157.658724 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.977 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -568.904332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323638 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -147.143 Base-Backbone interact. energy: 0.392 local terms energy: -163.558747 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -539.052105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667893 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.652 local terms energy: -141.519066 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -513.979099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247854 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.285 local terms energy: -139.802656 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -492.614342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382906 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.145 local terms energy: -140.052031 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.769 (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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -506.277612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.277612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676303 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.972 local terms energy: -127.259061 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -498.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729666 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -137.415 Base-Backbone interact. energy: 2.175 local terms energy: -123.778238 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -514.369648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812626 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.793 local terms energy: -141.677651 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.964707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.964707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229651 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.006 local terms energy: -171.851199 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -579.001827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.001827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379314 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.406 local terms energy: -149.012320 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397551 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.486 local terms energy: -163.931601 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -559.285903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410856 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -157.126 Base-Backbone interact. energy: 0.057 local terms energy: -140.731737 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -527.216175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.216175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.735215 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -146.718 Base-Backbone interact. energy: 1.692 local terms energy: -128.490463 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.349683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.110633 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -140.471 Base-Backbone interact. energy: 0.334 local terms energy: -127.226523 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -533.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083169 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -146.431 Base-Backbone interact. energy: 2.431 local terms energy: -140.654922 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -37.184 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: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -497.575607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622716 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.109 local terms energy: -128.230473 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -506.700228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.973907 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -132.182 Base-Backbone interact. energy: -1.610 local terms energy: -133.082874 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -503.195817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463164 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -138.022 Base-Backbone interact. energy: 0.910 local terms energy: -123.317814 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -43.658 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.311416 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.539 local terms energy: -162.967447 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -596.785688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094028 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.006 local terms energy: -158.113152 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.796145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362438 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.212 local terms energy: -161.009666 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -570.222189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643836 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.582 local terms energy: -154.845975 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -527.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632815 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.510 local terms energy: -144.250005 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -540.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121784 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -147.179 Base-Backbone interact. energy: 1.943 local terms energy: -142.473288 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -42.155 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -505.372921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475559 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.356 local terms energy: -129.004036 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -482.201776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.201776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145491 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -137.311 Base-Backbone interact. energy: 5.569 local terms energy: -126.837518 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -514.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.665429 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.554 local terms energy: -129.275118 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -38.023 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -507.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228839 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -145.200 Base-Backbone interact. energy: 2.449 local terms energy: -108.761631 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -38.166 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -596.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675019 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.047 local terms energy: -163.281554 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.898677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520024 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.004 local terms energy: -160.264068 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.841 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -579.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759751 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -163.512 Base-Backbone interact. energy: 0.219 local terms energy: -152.177408 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -564.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555120 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.876 local terms energy: -145.867141 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -532.001633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456382 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -149.338 Base-Backbone interact. energy: 2.987 local terms energy: -136.901815 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.078414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964056 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -152.162 Base-Backbone interact. energy: -1.152 local terms energy: -133.445316 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.956751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.956751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173016 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.096 local terms energy: -137.331719 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -496.169169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557701 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.927 local terms energy: -131.855827 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -499.295641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886493 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.644 local terms energy: -131.361217 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -39.610 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -510.691338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774354 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -142.920 Base-Backbone interact. energy: 0.942 local terms energy: -133.386622 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -40.326 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -597.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599234 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.215 local terms energy: -161.647882 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -594.044746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237097 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.122 local terms energy: -163.039309 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -576.834939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021787 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.169 local terms energy: -146.948820 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.654 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -569.552320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642050 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.708 local terms energy: -149.016993 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -546.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528711 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -148.654 Base-Backbone interact. energy: 3.422 local terms energy: -146.286532 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -43.229 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -532.538099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.538099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144874 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.534 local terms energy: -137.086209 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -40.644 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -504.802673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382229 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -129.147 Base-Backbone interact. energy: 2.226 local terms energy: -140.205911 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 2.580 (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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -478.896646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851490 (E_RNA) where: Base-Base interactions energy: -358.024 where: short stacking energy: -130.366 Base-Backbone interact. energy: -1.180 local terms energy: -123.647817 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.366 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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.362311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568170 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -127.742 Base-Backbone interact. energy: 1.115 local terms energy: -131.404013 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -496.938735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982354 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -130.562 Base-Backbone interact. energy: 0.453 local terms energy: -138.935520 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -39.232 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.630944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643382 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.000 local terms energy: -171.030782 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -589.695233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116830 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.008 local terms energy: -163.238727 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.930 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -569.501680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.501680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668322 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.346 local terms energy: -138.701084 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -571.730135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988571 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.000 local terms energy: -157.686080 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -532.456652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.960575 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.686 local terms energy: -139.274436 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.535879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.535879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079615 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -152.021 Base-Backbone interact. energy: 3.858 local terms energy: -131.474378 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -510.947096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434703 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.182 local terms energy: -133.005260 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -485.601463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.601463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.128399 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -129.171 Base-Backbone interact. energy: 0.675 local terms energy: -122.573720 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -503.979050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.567771 (E_RNA) where: Base-Base interactions energy: -376.222 where: short stacking energy: -130.300 Base-Backbone interact. energy: -2.087 local terms energy: -126.258075 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -512.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747855 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -144.479 Base-Backbone interact. energy: 2.450 local terms energy: -128.359267 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.393 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637997 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.122 local terms energy: -154.278870 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.039 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -577.041733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323669 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.385 local terms energy: -154.895048 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -575.368597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.368597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565766 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.024 local terms energy: -153.640331 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.535 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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -582.761503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882783 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.745 local terms energy: -158.433104 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -533.207665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755555 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.110 local terms energy: -145.053893 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -506.575346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.575346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.464250 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -138.643 Base-Backbone interact. energy: 1.162 local terms energy: -135.911384 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -523.816786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.816786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.093751 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.720 local terms energy: -129.003779 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -522.527897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.105488 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -137.084 Base-Backbone interact. energy: 1.482 local terms energy: -125.482660 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -477.657305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677489 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.282 local terms energy: -130.283947 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -492.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.596320 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -138.037 Base-Backbone interact. energy: 2.279 local terms energy: -118.801084 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331101 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.078 local terms energy: -163.566239 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.912 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -580.244508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376497 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -154.133 Base-Backbone interact. energy: 1.104 local terms energy: -158.660020 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.699 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -585.449775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729038 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.126 local terms energy: -151.660884 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -571.478174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764946 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.180 local terms energy: -152.668130 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -531.525150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840518 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.723 local terms energy: -145.189517 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -502.930817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975563 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -136.416 Base-Backbone interact. energy: 2.035 local terms energy: -133.695755 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -512.782786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110023 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.034 local terms energy: -135.367998 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -527.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967333 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -142.934 Base-Backbone interact. energy: 0.343 local terms energy: -135.032231 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.389 (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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.131768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770002 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -138.291 Base-Backbone interact. energy: 0.453 local terms energy: -122.965454 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.298 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -468.197191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.197191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.038863 (E_RNA) where: Base-Base interactions energy: -357.899 where: short stacking energy: -131.306 Base-Backbone interact. energy: -1.337 local terms energy: -111.802799 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 2.842 (S_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: -604.245423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478800 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.042 local terms energy: -166.896154 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.309 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: 103 Temperature: 0.950000 Total energy: -590.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920678 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -158.711015 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -567.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352741 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.108 local terms energy: -151.689356 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.392980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642537 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.129 local terms energy: -148.431906 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -47.577 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: 103 Temperature: 1.100000 Total energy: -541.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110673 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.760 local terms energy: -150.576865 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -512.639794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324647 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -150.322 Base-Backbone interact. energy: 1.128 local terms energy: -115.731987 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -500.592248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967785 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -131.904 Base-Backbone interact. energy: 2.630 local terms energy: -137.338964 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -512.151995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.016496 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -140.235 Base-Backbone interact. energy: 2.005 local terms energy: -131.995931 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -522.261821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.261821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821034 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -144.478 Base-Backbone interact. energy: 2.139 local terms energy: -134.333027 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -41.919 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -468.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828448 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.281 local terms energy: -135.389357 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -601.696191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872586 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.003 local terms energy: -166.528555 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -47.440 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.051406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583733 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -164.880985 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.375 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -586.954340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200857 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.413 local terms energy: -153.142162 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.176 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.155302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380610 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.200 local terms energy: -143.701896 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.628275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.628275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194965 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -146.019 Base-Backbone interact. energy: 1.516 local terms energy: -137.303471 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -529.832579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249039 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.490 local terms energy: -139.924181 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -521.365628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715534 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.645 local terms energy: -129.811723 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -40.570 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: 104 Temperature: 1.250000 Total energy: -512.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.299492 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.269 local terms energy: -133.783584 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -511.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.543598 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -136.184 Base-Backbone interact. energy: 2.028 local terms energy: -136.054617 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -471.528001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.844446 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.335 local terms energy: -119.212443 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.316 (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: 105 Temperature: 0.900000 Total energy: -602.817973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.817973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337839 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.012 local terms energy: -164.387906 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -591.418162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594808 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -157.680740 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.539 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -601.909042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040998 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -161.684934 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -561.150855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531727 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.337 local terms energy: -152.561592 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -543.532896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.694754 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -143.605 Base-Backbone interact. energy: 2.842 local terms energy: -140.472499 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -537.802907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.321637 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -147.536 Base-Backbone interact. energy: 0.293 local terms energy: -133.027518 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -41.636 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -511.516127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467195 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -139.263 Base-Backbone interact. energy: -1.006 local terms energy: -134.234100 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -37.163 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -515.999577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.999577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274333 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.017 local terms energy: -130.281768 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -495.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373319 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -139.273 Base-Backbone interact. energy: 1.785 local terms energy: -124.352502 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -482.807360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.414919 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.019 local terms energy: -138.721456 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -597.030331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386851 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.002 local terms energy: -157.263585 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.110 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: 106 Temperature: 0.950000 Total energy: -593.737303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920626 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.005 local terms energy: -155.964533 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -47.923 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: 106 Temperature: 1.000000 Total energy: -572.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948885 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.531 local terms energy: -146.601135 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -572.272125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877301 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.812 local terms energy: -156.893297 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.196 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -535.164242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.891254 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.675 local terms energy: -135.298193 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.819 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -529.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609115 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -148.097 Base-Backbone interact. energy: 2.767 local terms energy: -127.967756 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -543.644057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439760 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.351 local terms energy: -147.937113 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -499.711982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455078 (E_RNA) where: Base-Base interactions energy: -380.224 where: short stacking energy: -140.118 Base-Backbone interact. energy: 0.030 local terms energy: -122.260786 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -493.563992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.217437 (E_RNA) where: Base-Base interactions energy: -353.498 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.288 local terms energy: -140.431402 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -478.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862573 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -132.419 Base-Backbone interact. energy: 0.859 local terms energy: -121.165646 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -598.013304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.013304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292226 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.002 local terms energy: -161.208926 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.651350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822880 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.124 local terms energy: -150.953756 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -565.845800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120222 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.316 local terms energy: -146.986742 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.494 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -593.127799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.217785 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.005 local terms energy: -158.535754 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.290 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -545.571902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195995 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.028 local terms energy: -137.665884 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -41.664 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -542.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.903586 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.312 local terms energy: -128.406067 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -521.321831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692220 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -142.284 Base-Backbone interact. energy: 0.030 local terms energy: -132.574704 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -495.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.362919 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -134.260 Base-Backbone interact. energy: 1.237 local terms energy: -116.118154 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -502.402870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916800 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -141.687 Base-Backbone interact. energy: 3.504 local terms energy: -129.743585 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -38.899 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: 107 Temperature: 1.350000 Total energy: -480.321498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.321498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759513 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -132.185 Base-Backbone interact. energy: 0.389 local terms energy: -124.014619 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -603.940820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281268 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.157 local terms energy: -162.057179 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.212689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373000 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.002 local terms energy: -158.568814 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -584.028471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131652 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.003 local terms energy: -150.229179 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -561.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665054 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.531 local terms energy: -144.514870 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -42.801 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.765904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527884 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -151.781 Base-Backbone interact. energy: 1.180 local terms energy: -138.697427 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.990 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -536.021622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687422 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.560 local terms energy: -132.888289 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -524.695063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119047 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.896 local terms energy: -129.694714 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -38.246 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -506.037087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035652 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -140.917 Base-Backbone interact. energy: 0.624 local terms energy: -125.519255 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -37.582 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -481.167117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336444 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -131.362 Base-Backbone interact. energy: 1.250 local terms energy: -129.334723 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -507.597224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752222 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -139.067 Base-Backbone interact. energy: 0.348 local terms energy: -135.825033 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -611.230185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.230185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.298473 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.295 local terms energy: -169.929208 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292029 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.007 local terms energy: -161.427943 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.331 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: 109 Temperature: 1.000000 Total energy: -596.254806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818571 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.295 local terms energy: -158.276474 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -566.139203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434502 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.292 local terms energy: -148.584832 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -543.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.222317 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -139.349 Base-Backbone interact. energy: 3.598 local terms energy: -150.700893 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.986 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -537.455090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267311 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -153.972 Base-Backbone interact. energy: 2.318 local terms energy: -135.891608 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.060449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895368 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.450 local terms energy: -135.777403 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -499.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830588 (E_RNA) where: Base-Base interactions energy: -360.344 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.120 local terms energy: -143.327952 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -489.954042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977994 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -133.492 Base-Backbone interact. energy: 5.682 local terms energy: -136.231051 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -492.320779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.583895 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -140.821 Base-Backbone interact. energy: 2.185 local terms energy: -123.500612 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 3.263 (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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671544 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.160 local terms energy: -159.195408 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -591.229528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.229528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592727 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.002 local terms energy: -158.277950 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.730253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965396 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.001 local terms energy: -165.707409 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -560.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576337 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.631 local terms energy: -153.178180 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -546.124724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232574 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -150.535 Base-Backbone interact. energy: -1.965 local terms energy: -130.294731 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -39.465 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -529.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.774633 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -143.024 Base-Backbone interact. energy: 0.386 local terms energy: -136.871607 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.831 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -535.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061461 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -146.440 Base-Backbone interact. energy: 1.507 local terms energy: -138.111758 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -496.665552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.485172 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.194 local terms energy: -125.571740 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -482.562805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304067 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -132.250 Base-Backbone interact. energy: 1.455 local terms energy: -125.306369 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -486.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790100 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -135.119 Base-Backbone interact. energy: 0.392 local terms energy: -128.903575 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.674700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.904490 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.002 local terms energy: -167.029993 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -53.704 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.973364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301404 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.124 local terms energy: -161.858966 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.097 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -580.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.659714 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.789 local terms energy: -149.531650 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -545.304279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529579 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -146.840 Base-Backbone interact. energy: -1.834 local terms energy: -143.869948 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.200 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -543.434089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116190 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -144.509 Base-Backbone interact. energy: 0.977 local terms energy: -150.134603 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -539.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.720279 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -144.341 Base-Backbone interact. energy: 4.294 local terms energy: -139.066899 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -525.746975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.746975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257881 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.257 local terms energy: -136.708839 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -501.679152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.993535 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.212 local terms energy: -128.798179 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -483.595820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354992 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.559 local terms energy: -134.530241 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -487.798664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.798664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327824 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.318 local terms energy: -125.533842 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.362579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.362579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730998 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -166.414 Base-Backbone interact. energy: 0.085 local terms energy: -168.245529 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -607.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357197 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.239 local terms energy: -163.373928 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -585.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623140 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.160 local terms energy: -163.912322 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -549.859777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.021022 (E_RNA) where: Base-Base interactions energy: -404.922 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.346 local terms energy: -145.752810 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -546.410161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.410161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603486 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.463 local terms energy: -136.945315 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -546.328516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632583 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -151.389 Base-Backbone interact. energy: 0.345 local terms energy: -136.015621 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -516.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.017437 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.204 local terms energy: -124.966332 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -489.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546673 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.285 local terms energy: -111.015776 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -495.916134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382630 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.034 local terms energy: -128.965484 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 1.466 (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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -495.989365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.989365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.090187 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -136.252 Base-Backbone interact. energy: 5.127 local terms energy: -129.799512 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -599.580471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104788 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.213 local terms energy: -162.526103 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -595.668998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933149 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.000 local terms energy: -161.414815 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.566 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.265741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612222 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.453 local terms energy: -162.140489 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -557.222045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281480 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -152.711 Base-Backbone interact. energy: 0.673 local terms energy: -146.733504 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -40.518 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -540.081506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276152 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -149.268 Base-Backbone interact. energy: 1.598 local terms energy: -136.529839 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -555.252342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537814 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -150.400 Base-Backbone interact. energy: 0.024 local terms energy: -138.049205 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -521.863956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510287 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.454 local terms energy: -127.034937 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -491.453849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724880 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -129.945 Base-Backbone interact. energy: 0.119 local terms energy: -119.800439 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -491.450527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.450527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186619 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -134.193 Base-Backbone interact. energy: 1.113 local terms energy: -129.937190 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 1.736 (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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -462.195191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280459 (E_RNA) where: Base-Base interactions energy: -354.310 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.389 local terms energy: -108.581630 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.554046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634434 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.175 local terms energy: -158.237942 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.066479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328209 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.708725 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -585.751040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563598 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.003 local terms energy: -159.392763 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -553.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355921 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -151.229 Base-Backbone interact. energy: 0.500 local terms energy: -134.514318 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.244 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: 114 Temperature: 1.100000 Total energy: -536.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674396 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.516 local terms energy: -134.215607 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.637 (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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -540.369274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912448 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -148.344 Base-Backbone interact. energy: 3.427 local terms energy: -139.726773 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -528.474276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887434 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.565 local terms energy: -128.890665 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -503.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.693604 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.940 local terms energy: -127.808532 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.449 (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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -480.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392341 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -135.252 Base-Backbone interact. energy: 0.552 local terms energy: -118.457292 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -464.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.578136 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -127.634 Base-Backbone interact. energy: 3.567 local terms energy: -123.528526 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -34.554 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: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -599.475472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643437 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.000 local terms energy: -162.071442 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.465844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659114 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.002 local terms energy: -163.686769 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.568 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.566025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762535 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.630 local terms energy: -154.197144 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.417 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -559.324835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438630 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -151.496 Base-Backbone interact. energy: 3.959 local terms energy: -151.450127 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -536.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778975 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -143.121 Base-Backbone interact. energy: -1.123 local terms energy: -134.570279 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -527.104886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.563342 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.549 local terms energy: -147.090738 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -533.715067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.715067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920234 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -143.930 Base-Backbone interact. energy: 1.196 local terms energy: -140.410265 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -41.377 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -500.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534129 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -143.818 Base-Backbone interact. energy: 1.731 local terms energy: -115.960319 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168247 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -136.937 Base-Backbone interact. energy: 0.188 local terms energy: -119.829488 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -482.308448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.308448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106003 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -135.572 Base-Backbone interact. energy: 0.122 local terms energy: -126.946543 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 6.798 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -600.736162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956517 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.239 local terms energy: -164.952310 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.260602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580198 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.907584 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -604.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507584 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.042 local terms energy: -159.082036 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.490 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -555.569302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649395 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.889 local terms energy: -146.578951 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -558.535072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981692 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -149.285 Base-Backbone interact. energy: 0.612 local terms energy: -147.054493 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -515.219237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.219237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792394 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -142.911 Base-Backbone interact. energy: -1.523 local terms energy: -140.080169 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -517.470655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.470655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.080993 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -144.814 Base-Backbone interact. energy: 4.276 local terms energy: -130.732658 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -38.604 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -516.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295359 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -147.278 Base-Backbone interact. energy: 2.901 local terms energy: -133.392619 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -39.804 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: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -490.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564440 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -128.084 Base-Backbone interact. energy: -1.193 local terms energy: -126.818029 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -494.003507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.817250 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -129.101 Base-Backbone interact. energy: 2.078 local terms energy: -133.455720 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -42.014 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -596.955786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384584 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.670607 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -595.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755136 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.013 local terms energy: -160.191826 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -588.719509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185618 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.001 local terms energy: -153.439034 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -548.637832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.637832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157864 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -143.118 Base-Backbone interact. energy: 2.526 local terms energy: -155.297474 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -42.661 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -539.725416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879161 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.035 local terms energy: -146.781378 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 1.154 (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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -517.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689422 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -142.440 Base-Backbone interact. energy: 1.987 local terms energy: -133.482335 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 3.913 (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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -515.879235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.879235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573728 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -144.530 Base-Backbone interact. energy: 1.182 local terms energy: -133.673346 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -39.589 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.308419 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -132.923 Base-Backbone interact. energy: 0.023 local terms energy: -137.299785 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -483.061693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.970967 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.261 local terms energy: -124.882574 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -514.504552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624622 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.433 local terms energy: -124.965813 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -37.759 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.918922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.918922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.198089 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.000 local terms energy: -162.250527 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -596.656291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.690313 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.857 local terms energy: -159.396465 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.691 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.157846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637534 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.000 local terms energy: -168.023138 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.147 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -555.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195568 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -152.061 Base-Backbone interact. energy: 1.165 local terms energy: -152.795606 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -540.373845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954915 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -142.503 Base-Backbone interact. energy: 5.441 local terms energy: -151.633286 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -529.675543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235738 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -141.354 Base-Backbone interact. energy: 0.940 local terms energy: -137.584636 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.231 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -523.203547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.662690 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -137.564 Base-Backbone interact. energy: 2.420 local terms energy: -133.497229 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -509.129239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016927 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -139.839 Base-Backbone interact. energy: 0.807 local terms energy: -125.368194 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -42.409 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -493.566714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903642 (E_RNA) where: Base-Base interactions energy: -353.144 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.508 local terms energy: -141.251338 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -503.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.225956 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -137.358 Base-Backbone interact. energy: 2.894 local terms energy: -130.575335 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -616.692180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.156728 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.818972 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.813 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -600.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173893 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.092040 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.068072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313194 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.402 local terms energy: -151.885920 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -557.297780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031667 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.352 local terms energy: -139.798362 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079368 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -141.942 Base-Backbone interact. energy: 2.074 local terms energy: -151.625288 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -41.881 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -534.178887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870067 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -148.629 Base-Backbone interact. energy: -1.000 local terms energy: -138.258298 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -42.070 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -509.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016531 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -143.340 Base-Backbone interact. energy: 0.394 local terms energy: -127.770004 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -38.326 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -493.472832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.472832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.285411 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.824 local terms energy: -130.221702 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -503.063104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.063104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470430 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -138.775 Base-Backbone interact. energy: 2.447 local terms energy: -120.412440 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -515.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902202 (E_RNA) where: Base-Base interactions energy: -381.261 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.012 local terms energy: -135.629397 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.404059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.404059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578105 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -158.415998 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603874 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.002 local terms energy: -166.278255 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -589.370143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.370143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544665 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.004 local terms energy: -157.621383 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.756 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: 120 Temperature: 1.050000 Total energy: -560.716451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048509 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -152.266 Base-Backbone interact. energy: 0.498 local terms energy: -147.302830 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -532.890152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545550 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.362 local terms energy: -134.474500 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.119 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -535.044701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.044701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.442801 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.289 local terms energy: -139.920356 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -497.213072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478505 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.023 local terms energy: -136.098560 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -505.912601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304755 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -132.071 Base-Backbone interact. energy: 2.848 local terms energy: -129.962289 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -500.844727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.844727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.941496 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -131.282 Base-Backbone interact. energy: 0.043 local terms energy: -135.952491 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -527.595278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130103 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -148.976 Base-Backbone interact. energy: 1.336 local terms energy: -133.328527 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.275793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552891 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.010 local terms energy: -162.652176 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.279 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: 121 Temperature: 0.950000 Total energy: -605.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.663644 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.003 local terms energy: -166.238986 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -587.542486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734677 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.089005 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -550.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.255941 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.245 local terms energy: -145.860824 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.135 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -549.339887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753265 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.833 local terms energy: -145.333197 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -509.511157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.511157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072608 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -133.145 Base-Backbone interact. energy: 3.570 local terms energy: -140.580219 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -522.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258049 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.193 local terms energy: -121.139518 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -521.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519983 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -141.028 Base-Backbone interact. energy: -1.247 local terms energy: -128.900554 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.130 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -500.992835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.709320 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -133.808 Base-Backbone interact. energy: 1.205 local terms energy: -132.339967 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -39.901 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -497.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987841 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.037 local terms energy: -115.936765 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.826 (S_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: -597.809071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081741 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.042 local terms energy: -168.500386 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.531631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.901227 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.002 local terms energy: -164.196095 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -594.254926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491413 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.097723 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -542.740516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245829 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -147.164 Base-Backbone interact. energy: 3.531 local terms energy: -146.558388 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.494 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -560.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273086 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.540 local terms energy: -156.396571 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -526.149882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375987 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -140.965 Base-Backbone interact. energy: 0.726 local terms energy: -126.093706 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.974 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -520.996973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715285 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.679 local terms energy: -129.099058 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.513736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.929239 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -142.417 Base-Backbone interact. energy: 0.180 local terms energy: -141.864462 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -36.333 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -474.658425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.658425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.977737 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -135.164 Base-Backbone interact. energy: -1.740 local terms energy: -106.016924 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -33.881 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -509.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164115 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -149.853 Base-Backbone interact. energy: 0.682 local terms energy: -123.561532 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.029 (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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.953038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151968 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.289 local terms energy: -164.293197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.311 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.497958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551191 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.001 local terms energy: -164.280230 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023026 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.041 local terms energy: -165.148589 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -560.352032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619533 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.273 local terms energy: -144.854836 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -536.229119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793516 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -141.777 Base-Backbone interact. energy: 0.855 local terms energy: -143.667306 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.430 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -515.866237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.866237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.331140 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -141.310 Base-Backbone interact. energy: 0.340 local terms energy: -131.219245 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -520.267771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.267771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.038741 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -136.114 Base-Backbone interact. energy: 0.715 local terms energy: -133.499758 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -507.554927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162410 (E_RNA) where: Base-Base interactions energy: -376.359 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.808 local terms energy: -130.995005 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.427 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: 123 Temperature: 1.300000 Total energy: -491.021838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555283 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -135.052 Base-Backbone interact. energy: 6.193 local terms energy: -130.270622 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -510.327396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.231044 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.002 local terms energy: -135.286134 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -603.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974117 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -164.724478 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -599.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651266 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.011 local terms energy: -160.196876 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -568.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314450 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.632 local terms energy: -145.736544 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572751 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.003 local terms energy: -161.631680 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -499.724748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709103 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -125.361 Base-Backbone interact. energy: 1.230 local terms energy: -134.970680 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -522.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260370 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -141.390 Base-Backbone interact. energy: 1.487 local terms energy: -147.715555 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.591432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.591432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323917 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.079 local terms energy: -134.635016 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.194912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.516057 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -138.328 Base-Backbone interact. energy: 1.573 local terms energy: -126.349410 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.492 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -486.109322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.109322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342500 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.205 local terms energy: -131.670730 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -489.376927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.376927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875480 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.054 local terms energy: -133.645278 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781913 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.238 local terms energy: -162.680454 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.382 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -579.158474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358726 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.200 local terms energy: -150.203793 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.880984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021974 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.165 local terms energy: -165.286785 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.680370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900289 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -157.755589 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -517.932008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013430 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -137.340 Base-Backbone interact. energy: 1.146 local terms energy: -140.496668 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -43.211 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -520.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373378 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.240 local terms energy: -127.799848 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -508.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085381 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -132.846 Base-Backbone interact. energy: 2.240 local terms energy: -131.744097 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -35.121 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: 125 Temperature: 1.250000 Total energy: -506.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232072 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.367 local terms energy: -125.166623 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.995665 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -138.899 Base-Backbone interact. energy: 2.157 local terms energy: -120.358928 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -494.939325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617742 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -131.352 Base-Backbone interact. energy: 1.302 local terms energy: -132.234586 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -592.039821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611101 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.246 local terms energy: -161.886933 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.781429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941960 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.280 local terms energy: -167.324664 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.770 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: 126 Temperature: 1.000000 Total energy: -581.696111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948669 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -150.195628 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.398 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.522034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778432 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.003 local terms energy: -158.572288 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.825 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -517.864216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833632 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -136.860 Base-Backbone interact. energy: 1.393 local terms energy: -141.766511 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.274 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -512.713794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661905 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.195 local terms energy: -134.161884 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -40.340 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.606225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.606225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587309 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.312 local terms energy: -142.324303 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -44.919 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -523.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223274 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -137.512 Base-Backbone interact. energy: 2.043 local terms energy: -128.477492 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -494.727436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463287 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.011 local terms energy: -129.257200 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -40.576 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: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -489.774093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.774093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280889 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.434 local terms energy: -123.092773 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -579.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021584 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.358 local terms energy: -153.930673 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -42.302 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -597.006062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539146 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.215 local terms energy: -159.881031 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.924 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: 127 Temperature: 1.000000 Total energy: -589.123818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355490 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.122 local terms energy: -148.247362 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -579.595643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.744401 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.023 local terms energy: -161.393799 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.331 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -511.355548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.355548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.698130 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.095 local terms energy: -139.228828 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 3.343 (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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -531.533882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.533882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987393 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -144.616 Base-Backbone interact. energy: 4.764 local terms energy: -133.858519 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.758320 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.193 local terms energy: -133.486621 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -531.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753360 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -147.086 Base-Backbone interact. energy: 3.774 local terms energy: -135.398710 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -38.407 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -481.801116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.388470 (E_RNA) where: Base-Base interactions energy: -348.804 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.514 local terms energy: -133.071274 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -486.365602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.365602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508186 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.764 local terms energy: -125.577522 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -607.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367466 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.126 local terms energy: -174.269500 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -574.665695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038913 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -161.124 Base-Backbone interact. energy: 0.224 local terms energy: -143.887615 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -585.924265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106494 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.123 local terms energy: -156.301047 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.377 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -593.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613211 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.001 local terms energy: -165.093645 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -556.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001793 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -149.591 Base-Backbone interact. energy: 1.366 local terms energy: -143.835178 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -515.960315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.665780 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -139.489 Base-Backbone interact. energy: 2.427 local terms energy: -127.326432 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -524.544407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278477 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.115 local terms energy: -136.935475 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -522.279883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.279883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817358 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -149.422 Base-Backbone interact. energy: 1.978 local terms energy: -139.684204 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 3.537 (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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -503.564040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.564040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553269 (E_RNA) where: Base-Base interactions energy: -381.513 where: short stacking energy: -142.226 Base-Backbone interact. energy: 0.391 local terms energy: -123.431815 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -487.594458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822748 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.006 local terms energy: -137.470663 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 4.228 (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: 129 Temperature: 0.900000 Total energy: -603.452790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566488 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.005 local terms energy: -165.838835 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.523720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878774 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.414 local terms energy: -162.773360 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -561.657115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.657115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302341 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.428 local terms energy: -147.610728 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -42.149 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -578.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188110 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -147.262429 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -550.815010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.221272 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -141.801 Base-Backbone interact. energy: 1.582 local terms energy: -151.527037 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -513.910776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.910776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556772 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.753 local terms energy: -139.449614 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -37.716 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -516.686234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.535816 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -141.275 Base-Backbone interact. energy: -1.191 local terms energy: -121.524612 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -40.355 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -515.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717098 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -140.579 Base-Backbone interact. energy: 2.063 local terms energy: -132.065305 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.882 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -494.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294283 (E_RNA) where: Base-Base interactions energy: -377.848 where: short stacking energy: -137.394 Base-Backbone interact. energy: 0.254 local terms energy: -117.700671 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -494.551314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183086 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.054 local terms energy: -128.610684 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -40.564 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -600.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617578 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -160.214551 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -592.813458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056687 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.444 local terms energy: -161.605672 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.076 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: 130 Temperature: 1.000000 Total energy: -590.155098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368660 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.001 local terms energy: -162.147200 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -562.388445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741908 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.809 local terms energy: -140.612485 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -553.800061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207552 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -142.033 Base-Backbone interact. energy: 2.097 local terms energy: -148.127069 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -43.143 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -522.534522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451412 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.632 local terms energy: -132.692735 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.917 (S_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: 130 Temperature: 1.200000 Total energy: -520.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611509 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.070 local terms energy: -131.872223 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -498.396658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223868 (E_RNA) where: Base-Base interactions energy: -368.256 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.946 local terms energy: -130.021615 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -40.471 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -507.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564196 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -130.559 Base-Backbone interact. energy: -1.112 local terms energy: -141.434170 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -504.353607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.353607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.562749 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.243 local terms energy: -137.554525 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 1.209 (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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -604.330098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622258 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.124 local terms energy: -162.909333 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -51.589 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: 131 Temperature: 0.950000 Total energy: -589.704476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917421 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.013 local terms energy: -154.738541 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -586.385652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688336 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.116 local terms energy: -148.841551 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.398 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -560.664027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937429 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.636 local terms energy: -146.794627 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -547.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917515 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -154.450 Base-Backbone interact. energy: 1.979 local terms energy: -134.988891 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -533.482406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.482406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.143862 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -141.986 Base-Backbone interact. energy: -1.282 local terms energy: -143.824829 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -40.306 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: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -525.386470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.386470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721864 (E_RNA) where: Base-Base interactions energy: -403.418 where: short stacking energy: -145.324 Base-Backbone interact. energy: 5.067 local terms energy: -127.370921 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -502.331926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.331926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.860117 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -125.391 Base-Backbone interact. energy: -2.220 local terms energy: -135.825653 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -38.036 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -492.376664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.376664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564659 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -129.966 Base-Backbone interact. energy: 0.575 local terms energy: -120.932430 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -36.516 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -511.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225183 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.026 local terms energy: -115.373134 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -611.298100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520599 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.002 local terms energy: -168.434616 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.254120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473301 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.158 local terms energy: -169.120924 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.229 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -578.634836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708542 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.001 local terms energy: -151.118024 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.735 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -553.231713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.231713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333605 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.457 local terms energy: -137.918107 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -553.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824150 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -146.829 Base-Backbone interact. energy: 2.046 local terms energy: -137.137268 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -513.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170749 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.637 local terms energy: -126.584698 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -36.921 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -508.158169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.158169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373937 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -136.908 Base-Backbone interact. energy: 0.927 local terms energy: -137.804661 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -511.696655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569457 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -127.917 Base-Backbone interact. energy: -0.642 local terms energy: -148.467506 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -524.704051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223846 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.044 local terms energy: -133.887736 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -465.787884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.215504 (E_RNA) where: Base-Base interactions energy: -354.577 where: short stacking energy: -122.788 Base-Backbone interact. energy: 1.654 local terms energy: -113.293286 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -601.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528321 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.010 local terms energy: -161.925327 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.001 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -610.723824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.723824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.969487 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.588 local terms energy: -165.012020 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -592.307013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511547 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.239 local terms energy: -162.901427 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -562.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544319 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -150.451 Base-Backbone interact. energy: 1.844 local terms energy: -144.745396 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -43.921 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.226283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095691 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.471 local terms energy: -132.277309 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.869 (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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -532.811501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442893 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.838 local terms energy: -136.020784 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.274 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: 133 Temperature: 1.200000 Total energy: -507.996519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206752 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -136.571 Base-Backbone interact. energy: 0.412 local terms energy: -128.451018 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -521.534709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037126 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -145.855 Base-Backbone interact. energy: 0.392 local terms energy: -136.529255 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -521.319252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.319252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.171142 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.050 local terms energy: -140.667398 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -44.955 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: 133 Temperature: 1.350000 Total energy: -451.043558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.043558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212084 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.520 local terms energy: -116.797161 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.390969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545230 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.431929 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -602.799173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985248 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.197 local terms energy: -161.802983 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.272 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.544131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651911 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.006 local terms energy: -159.178796 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.232 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -558.666340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016678 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -149.129 Base-Backbone interact. energy: 1.267 local terms energy: -153.687958 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.481247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543596 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -144.145 Base-Backbone interact. energy: 0.299 local terms energy: -142.323252 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -540.777390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331919 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.572 local terms energy: -135.749985 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.144252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.717369 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.782 local terms energy: -140.941357 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.983 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.048999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120514 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.076 local terms energy: -143.409988 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -40.421 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -510.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851679 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.774 local terms energy: -135.702162 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -442.186756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.186756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.096676 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.266 local terms energy: -112.222633 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.561793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760943 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.007 local terms energy: -169.571755 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -594.787085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163685 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.003 local terms energy: -166.074968 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.179 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.910739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016267 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.000 local terms energy: -153.713913 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -551.680437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874279 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -148.360 Base-Backbone interact. energy: 1.579 local terms energy: -140.764355 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -40.349 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -528.888767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770098 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -138.592 Base-Backbone interact. energy: 1.725 local terms energy: -141.956821 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -543.139303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731562 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.858 local terms energy: -140.051151 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -40.807 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -543.812541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636597 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.410 local terms energy: -144.016178 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -535.669414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.669414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443412 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.003 local terms energy: -137.784105 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -44.779 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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -487.794425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169625 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.844 local terms energy: -119.539680 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -432.781326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.781326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.047681 (E_RNA) where: Base-Base interactions energy: -318.069 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.221 local terms energy: -119.757532 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.169701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271138 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.000 local terms energy: -160.792267 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.707775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048275 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.002 local terms energy: -167.950887 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -587.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818122 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.004 local terms energy: -155.533097 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -553.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525032 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -150.514 Base-Backbone interact. energy: 0.735 local terms energy: -147.407564 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -43.929 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -539.885903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527105 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.069 local terms energy: -144.841467 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -521.971335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.971335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.825795 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.469 local terms energy: -146.552068 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.854 (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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -564.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745522 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -150.928628 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -528.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871032 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.488 local terms energy: -134.002297 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -493.654857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.564416 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -147.787 Base-Backbone interact. energy: 4.367 local terms energy: -115.637029 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -459.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.634166 (E_RNA) where: Base-Base interactions energy: -342.636 where: short stacking energy: -122.815 Base-Backbone interact. energy: 0.700 local terms energy: -118.698077 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.136 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -599.197743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304733 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.855 local terms energy: -156.453825 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -591.562321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024582 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.240 local terms energy: -161.709021 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -588.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397763 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.283 local terms energy: -153.923848 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -537.359192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886725 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -144.407 Base-Backbone interact. energy: 1.586 local terms energy: -141.487198 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.764 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: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -546.700046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370529 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -150.925 Base-Backbone interact. energy: 1.387 local terms energy: -148.360316 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -576.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100035 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -153.819733 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -501.320665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097912 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.008 local terms energy: -136.830607 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -524.136744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623378 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.274 local terms energy: -136.954615 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -492.200769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.488983 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.887 local terms energy: -127.121835 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -474.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.815485 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.406 local terms energy: -130.627624 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -602.331807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692385 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.001 local terms energy: -164.331562 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.023 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -593.545661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980096 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -161.881565 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120097 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.000 local terms energy: -163.001160 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -553.487101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889328 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -147.966 Base-Backbone interact. energy: 1.133 local terms energy: -142.581179 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -40.611 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.367781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757659 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.130 local terms energy: -166.650349 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -535.834801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.834801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073740 (E_RNA) where: Base-Base interactions energy: -396.574 where: short stacking energy: -145.634 Base-Backbone interact. energy: 0.768 local terms energy: -140.267451 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.465 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -508.951388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.338473 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -141.564 Base-Backbone interact. energy: -1.549 local terms energy: -124.699211 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -516.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127757 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.298 local terms energy: -129.357195 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -489.385352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.385352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.299244 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -140.762 Base-Backbone interact. energy: 0.841 local terms energy: -127.005405 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -462.169714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.169714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614300 (E_RNA) where: Base-Base interactions energy: -348.106 where: short stacking energy: -120.121 Base-Backbone interact. energy: 0.306 local terms energy: -115.815068 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.445 (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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -604.963020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205424 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.011 local terms energy: -166.898704 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.573 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -603.044500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584268 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -172.220119 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -585.416626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618637 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.084 local terms energy: -152.597052 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -583.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484501 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.000 local terms energy: -150.900718 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -531.312742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.160854 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -136.299 Base-Backbone interact. energy: 1.037 local terms energy: -145.818742 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.096 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -545.318888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658145 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -145.770 Base-Backbone interact. energy: 1.098 local terms energy: -145.686961 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -509.696767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804260 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -147.331 Base-Backbone interact. energy: 1.722 local terms energy: -127.536635 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -40.546 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -531.511584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172775 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.440 local terms energy: -134.539929 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.135911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.135911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.423241 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -142.473 Base-Backbone interact. energy: 0.494 local terms energy: -137.890646 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -495.825825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.825825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626628 (E_RNA) where: Base-Base interactions energy: -365.010 where: short stacking energy: -123.027 Base-Backbone interact. energy: 0.799 local terms energy: -134.415957 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.186 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -610.811728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844714 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.001 local terms energy: -172.080160 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -599.857271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932570 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.211 local terms energy: -156.227990 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974327 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.875561 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.940 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: 140 Temperature: 1.050000 Total energy: -584.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799265 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.164 local terms energy: -164.808931 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -519.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216230 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.151 local terms energy: -138.595544 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 2.958 (S_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: 140 Temperature: 1.150000 Total energy: -551.553889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773252 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -150.211 Base-Backbone interact. energy: 1.462 local terms energy: -141.379744 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -536.460251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.741452 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -152.272 Base-Backbone interact. energy: 3.184 local terms energy: -127.685867 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -504.349571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891276 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -141.122 Base-Backbone interact. energy: -1.397 local terms energy: -126.942693 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.076 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -477.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552672 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.604 local terms energy: -114.171685 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -31.146 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -473.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.757261 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -131.872 Base-Backbone interact. energy: 1.860 local terms energy: -118.579747 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -597.630224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.702170 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.004 local terms energy: -166.475824 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -591.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613971 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.003 local terms energy: -149.038117 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.026 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -592.149088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568089 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.004 local terms energy: -157.553123 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -583.267362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.267362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638509 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.239 local terms energy: -150.636216 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -530.060828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.060828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140289 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -143.945 Base-Backbone interact. energy: 0.234 local terms energy: -139.985806 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 4.079 (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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -538.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644935 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -138.191 Base-Backbone interact. energy: 2.113 local terms energy: -143.804563 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -528.532893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813458 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -140.484 Base-Backbone interact. energy: 2.717 local terms energy: -135.582432 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -510.151497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.680995 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -137.825 Base-Backbone interact. energy: 0.364 local terms energy: -141.479319 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.058 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -490.172714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487706 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -129.796 Base-Backbone interact. energy: 2.244 local terms energy: -122.514978 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -480.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904399 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -125.408 Base-Backbone interact. energy: 0.433 local terms energy: -134.526301 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.244113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581704 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.002 local terms energy: -169.104146 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.401 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.732530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985286 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.241614 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220772 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.000 local terms energy: -151.936981 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.100 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -584.217696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476829 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.011 local terms energy: -157.833234 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -557.904087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283459 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -148.703 Base-Backbone interact. energy: 2.246 local terms energy: -151.432536 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -544.846881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369913 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.627 local terms energy: -148.416724 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -42.958 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -500.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.842763 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.738 local terms energy: -121.855430 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.477 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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -522.752487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194240 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.022 local terms energy: -134.165944 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -500.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.079176 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -132.522 Base-Backbone interact. energy: 0.170 local terms energy: -129.253010 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.503 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -484.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272225 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -127.979 Base-Backbone interact. energy: -1.562 local terms energy: -136.402306 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -42.484 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: 143 Temperature: 0.900000 Total energy: -599.052541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412401 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.595 local terms energy: -165.848207 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -51.397 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -605.519782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879717 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.239 local terms energy: -166.181906 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.106 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -593.678484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834937 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.808409 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -558.971192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130428 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -153.020 Base-Backbone interact. energy: 0.697 local terms energy: -140.477565 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -573.350751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093065 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.239 local terms energy: -152.020799 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.160 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -536.015814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507442 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -146.716 Base-Backbone interact. energy: 6.474 local terms energy: -147.531948 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.492 (S_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: 143 Temperature: 1.200000 Total energy: -503.768623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107077 (E_RNA) where: Base-Base interactions energy: -360.200 where: short stacking energy: -134.521 Base-Backbone interact. energy: -1.661 local terms energy: -145.246340 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -490.178131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.739056 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -132.405 Base-Backbone interact. energy: -1.175 local terms energy: -121.166016 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -490.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022422 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -139.731 Base-Backbone interact. energy: 0.086 local terms energy: -119.359748 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.223 (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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.369536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555705 (E_RNA) where: Base-Base interactions energy: -352.164 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.620 local terms energy: -130.771973 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -611.417991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.417991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807807 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -171.185939 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.652577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946630 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.825279 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -555.595859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176839 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -150.796 Base-Backbone interact. energy: 1.285 local terms energy: -145.205259 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -581.049952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289751 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -149.628601 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.382 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: 144 Temperature: 1.100000 Total energy: -575.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925299 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.417 local terms energy: -144.259893 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.919 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -522.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856419 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -141.181 Base-Backbone interact. energy: 3.142 local terms energy: -135.181555 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -41.613 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.988516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697192 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -137.983 Base-Backbone interact. energy: -1.201 local terms energy: -120.428758 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -504.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460756 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.184 local terms energy: -133.633330 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.294 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -491.435473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.435473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.455908 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.317 local terms energy: -123.004816 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -35.277 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -476.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150872 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.377 local terms energy: -121.587665 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.230624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434570 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.004 local terms energy: -169.030600 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930870 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.002 local terms energy: -165.619795 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -556.737951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359355 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -154.104 Base-Backbone interact. energy: 2.144 local terms energy: -149.018246 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -589.563371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700757 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.157 local terms energy: -155.917235 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.713 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -583.355838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858516 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.089555 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -521.366817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670683 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.006 local terms energy: -137.229019 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -505.523984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.684960 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.870 local terms energy: -136.009309 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -490.416780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688073 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -126.857 Base-Backbone interact. energy: 1.634 local terms energy: -140.293138 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -501.166993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.184110 (E_RNA) where: Base-Base interactions energy: -382.733 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.093 local terms energy: -121.358249 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -502.053494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.053494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897056 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.678 local terms energy: -135.737477 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -608.251246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462341 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.788622 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.857609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216402 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.061 local terms energy: -165.920108 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -594.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.332129 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.282 local terms energy: -162.194225 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -560.281752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579049 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -155.459 Base-Backbone interact. energy: 1.160 local terms energy: -147.773222 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -42.563 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -578.991511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173032 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.050 local terms energy: -149.055111 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -550.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068012 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -145.847 Base-Backbone interact. energy: 3.135 local terms energy: -145.003596 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -493.575026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174716 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -134.306 Base-Backbone interact. energy: 2.332 local terms energy: -123.506616 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.558 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -506.421016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968632 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -129.960 Base-Backbone interact. energy: -1.817 local terms energy: -127.299568 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -511.734463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067427 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -139.264 Base-Backbone interact. energy: -1.032 local terms energy: -125.365544 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -41.821 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -499.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543650 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.618 local terms energy: -125.066535 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.040 (S_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: 147 Temperature: 0.900000 Total energy: -595.710713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796594 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.156 local terms energy: -163.003327 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.753696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898418 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.002 local terms energy: -159.658532 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -591.820658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962222 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.003 local terms energy: -151.643550 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.384 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.742230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324868 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.004 local terms energy: -158.404350 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.112 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -552.702426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036567 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -149.893 Base-Backbone interact. energy: 1.809 local terms energy: -138.092503 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -43.227 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -520.076954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.076954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.684751 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -140.458 Base-Backbone interact. energy: 0.493 local terms energy: -126.753238 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.015 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.872146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.872146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170380 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -135.315 Base-Backbone interact. energy: 0.675 local terms energy: -130.584681 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.950 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -511.661280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295756 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.410 local terms energy: -116.229436 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -493.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.538336 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -134.078 Base-Backbone interact. energy: 2.138 local terms energy: -119.504338 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -40.166 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -487.997779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132035 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -128.656 Base-Backbone interact. energy: -1.142 local terms energy: -119.601930 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -603.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515319 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.000 local terms energy: -163.298593 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.252 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: 148 Temperature: 0.950000 Total energy: -594.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235004 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.004 local terms energy: -158.184918 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.899431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028768 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.859504 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489915 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.133 local terms energy: -145.761676 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.425 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -554.343308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.343308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.834630 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.054 local terms energy: -150.667099 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -45.037 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -531.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750629 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -141.120 Base-Backbone interact. energy: 5.093 local terms energy: -147.962962 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.192745 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -133.688 Base-Backbone interact. energy: 2.455 local terms energy: -148.205567 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.779913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.779913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.481898 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -137.450 Base-Backbone interact. energy: -1.151 local terms energy: -127.468309 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.893 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: 148 Temperature: 1.300000 Total energy: -476.342642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646651 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.218 local terms energy: -118.709948 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -477.543278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.543278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.565352 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -130.823 Base-Backbone interact. energy: -1.469 local terms energy: -117.050008 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.589584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933177 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.041 local terms energy: -166.649341 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.890 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: 149 Temperature: 0.950000 Total energy: -607.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782991 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.041 local terms energy: -161.207183 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -593.884576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118042 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.005 local terms energy: -161.727893 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.073 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.815103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110327 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.001 local terms energy: -151.990158 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -556.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940186 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.326 local terms energy: -151.052013 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -517.027539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876515 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -137.519 Base-Backbone interact. energy: 0.245 local terms energy: -134.352905 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -513.449531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.581933 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.949 local terms energy: -133.178977 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -526.083861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554041 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.722 local terms energy: -138.601139 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.529023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.529023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980144 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -131.263 Base-Backbone interact. energy: 0.032 local terms energy: -124.807300 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -480.914512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606000 (E_RNA) where: Base-Base interactions energy: -376.531 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.311 local terms energy: -104.764197 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -39.418 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.081963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094220 (E_RNA) where: Base-Base interactions energy: -448.020 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.000 local terms energy: -163.073791 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.309454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569035 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.125 local terms energy: -166.278658 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.936001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356454 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.122 local terms energy: -158.790513 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -577.814785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279889 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.000 local terms energy: -157.877083 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -551.625850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.625850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898037 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -140.490 Base-Backbone interact. energy: 0.862 local terms energy: -150.212718 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.272 (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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367912 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -143.755 Base-Backbone interact. energy: 0.051 local terms energy: -135.241665 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -40.079 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -532.829219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.236173 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -150.103 Base-Backbone interact. energy: 1.017 local terms energy: -131.075176 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -509.444593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.444593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796187 (E_RNA) where: Base-Base interactions energy: -372.233 where: short stacking energy: -139.815 Base-Backbone interact. energy: 2.147 local terms energy: -143.709869 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -493.661550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632966 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -132.106 Base-Backbone interact. energy: 0.321 local terms energy: -135.804560 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -497.047640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.625482 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.645 local terms energy: -126.515527 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -609.194337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507830 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.814356 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.306181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793784 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.165 local terms energy: -162.763339 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839930 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.404 local terms energy: -160.338753 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.497 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -567.790662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159186 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.003 local terms energy: -143.572602 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -555.566856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826252 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -148.947 Base-Backbone interact. energy: 2.582 local terms energy: -148.541737 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -42.041 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: 151 Temperature: 1.150000 Total energy: -551.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861679 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -152.430 Base-Backbone interact. energy: -1.221 local terms energy: -138.758060 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -510.642568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704445 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.378 local terms energy: -127.715485 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -499.070636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.070636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.345571 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.266 local terms energy: -130.154802 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.974436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.974436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.473104 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -130.547 Base-Backbone interact. energy: 1.280 local terms energy: -129.109044 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -484.356881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735082 (E_RNA) where: Base-Base interactions energy: -362.322 where: short stacking energy: -123.326 Base-Backbone interact. energy: 0.855 local terms energy: -124.268627 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 1.378 (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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.898427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.898427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.241528 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.412 local terms energy: -169.026128 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.087 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: 152 Temperature: 0.950000 Total energy: -594.713492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887065 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.476611 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -583.874699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174147 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.038 local terms energy: -165.261961 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -590.687303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778596 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.240 local terms energy: -153.213874 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -548.178567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.178567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507738 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -148.205 Base-Backbone interact. energy: 1.520 local terms energy: -141.107648 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -556.195267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515715 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.848 local terms energy: -147.204809 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -46.816 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -508.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.802524 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -139.062 Base-Backbone interact. energy: 0.875 local terms energy: -125.184308 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -523.294475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676873 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.777 local terms energy: -140.243220 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -498.820577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352136 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -135.418 Base-Backbone interact. energy: 4.430 local terms energy: -127.028550 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -485.598839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.098004 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -136.246 Base-Backbone interact. energy: 1.482 local terms energy: -130.130433 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.179398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684547 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.157 local terms energy: -167.526640 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.194 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -593.396504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696566 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.617 local terms energy: -163.163177 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -593.725924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801450 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -155.060187 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -564.604107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945477 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.069 local terms energy: -150.114997 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -41.909 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -577.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375216 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -152.134419 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.822457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.822457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990294 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.512 local terms energy: -147.376217 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.968643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.968643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.220458 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -127.360 Base-Backbone interact. energy: 1.012 local terms energy: -134.344700 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -506.061651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903712 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -137.175 Base-Backbone interact. energy: 0.597 local terms energy: -137.837656 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 2.842 (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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -507.851571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335985 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -134.994 Base-Backbone interact. energy: 1.750 local terms energy: -144.820308 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -40.147 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -471.949489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575155 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -129.291 Base-Backbone interact. energy: 2.341 local terms energy: -127.822921 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 2.626 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.237079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.237079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373012 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.585609 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.907 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -602.704093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.207791 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -168.634934 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.024081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612313 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.169813 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.771 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -574.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275274 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.281 local terms energy: -157.564416 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.876 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -591.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822148 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.000 local terms energy: -164.201854 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.160 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -558.340289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742022 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -153.135 Base-Backbone interact. energy: 1.211 local terms energy: -146.329553 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -515.676830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206443 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.467 local terms energy: -134.240229 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 3.530 (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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -510.066248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.066248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624861 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.150 local terms energy: -145.191145 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.855 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -507.425902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.425902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944105 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -132.163 Base-Backbone interact. energy: -2.220 local terms energy: -131.456798 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -485.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.766751 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -132.015 Base-Backbone interact. energy: 2.064 local terms energy: -127.094952 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.425462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671781 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.001 local terms energy: -160.401988 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.743 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.026372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501709 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.846 local terms energy: -157.517146 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -591.971372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323913 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.473756 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.619 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.011212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366554 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.420779 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.522 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.251757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692422 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.243 local terms energy: -151.325263 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -46.597 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -549.561638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790873 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -145.399 Base-Backbone interact. energy: -1.253 local terms energy: -140.712493 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -508.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.823036 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.431 local terms energy: -131.030287 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.199 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -508.143531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.143531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.426009 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -128.727 Base-Backbone interact. energy: 1.803 local terms energy: -144.083274 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 4.282 (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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -490.923453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.033049 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -137.918 Base-Backbone interact. energy: -1.042 local terms energy: -119.471570 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.382 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -509.261110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856377 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -133.306 Base-Backbone interact. energy: 0.362 local terms energy: -136.728121 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.042220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.042220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708844 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.164 local terms energy: -170.040464 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -593.155320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418213 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.375957 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -591.169779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644329 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.456 local terms energy: -166.171000 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -582.500696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755297 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.830151 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.167 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -571.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429245 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.123 local terms energy: -154.265899 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -546.773127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.680188 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -153.091 Base-Backbone interact. energy: -2.976 local terms energy: -138.595626 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.926 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -507.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662399 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.590 local terms energy: -130.571634 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -487.744042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.559822 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.695 local terms energy: -121.381911 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -515.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273085 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.643 local terms energy: -146.849513 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -466.641592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.750047 (E_RNA) where: Base-Base interactions energy: -348.623 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.613 local terms energy: -121.514503 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -599.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396372 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.000 local terms energy: -168.721738 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.667219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.107435 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.002 local terms energy: -165.252987 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.229843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304551 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -161.304020 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -577.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924098 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.002 local terms energy: -149.546345 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.809 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: 157 Temperature: 1.100000 Total energy: -576.451634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769388 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.042 local terms energy: -153.689775 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -47.832 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -548.636507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631004 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.658 local terms energy: -140.739312 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -43.741 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -512.877039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.447310 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -141.993 Base-Backbone interact. energy: 1.022 local terms energy: -140.258050 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -479.790913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.414384 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -127.082 Base-Backbone interact. energy: 1.430 local terms energy: -115.571917 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -36.416 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.613013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.613013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.836307 (E_RNA) where: Base-Base interactions energy: -360.072 where: short stacking energy: -135.430 Base-Backbone interact. energy: -2.754 local terms energy: -131.010439 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 3.223 (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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -469.623458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.623458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590474 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.200 local terms energy: -123.597178 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -595.673916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870478 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.869204 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -47.249 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.800695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034145 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.000 local terms energy: -159.847349 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -587.964918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624984 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.000 local terms energy: -155.051177 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.750 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.463065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115703 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.048654 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -571.453593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076169 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.003 local terms energy: -157.754180 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -541.784165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572866 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.732 local terms energy: -135.180584 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -39.956 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -502.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.617469 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -138.845 Base-Backbone interact. energy: 2.059 local terms energy: -136.384010 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.242 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -476.483797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.483797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526356 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -134.946 Base-Backbone interact. energy: 0.210 local terms energy: -121.060724 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -493.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.653717 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.235 local terms energy: -121.714157 where: bonds (distance) C4'-P energy: -8.547 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -477.945862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.945862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.560729 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -121.699 Base-Backbone interact. energy: 0.563 local terms energy: -135.418420 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.033212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163296 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.402 local terms energy: -160.238740 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.184907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334022 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.000 local terms energy: -167.110501 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.664411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976750 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -161.575 Base-Backbone interact. energy: 0.539 local terms energy: -167.647579 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.637 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -574.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415543 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.211 local terms energy: -148.370861 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -580.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068518 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.126 local terms energy: -150.304107 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.991 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -525.366722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.366722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.960097 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -143.576 Base-Backbone interact. energy: 1.417 local terms energy: -136.183276 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -38.900 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -553.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.496704 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.507 local terms energy: -144.922057 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.001 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -500.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614897 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.215 local terms energy: -143.120636 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -459.891558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.891558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126751 (E_RNA) where: Base-Base interactions energy: -346.704 where: short stacking energy: -119.330 Base-Backbone interact. energy: 0.359 local terms energy: -117.090201 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -479.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900639 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.532 local terms energy: -128.696355 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 1.845 (S_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: 160 Temperature: 0.900000 Total energy: -602.460097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.460097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503986 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.163 local terms energy: -156.865567 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -597.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109612 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.615 local terms energy: -152.845862 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.627 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: 160 Temperature: 1.000000 Total energy: -594.568532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689969 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -160.223458 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.917565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791910 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.000 local terms energy: -151.107818 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -573.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495105 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.004 local terms energy: -154.191201 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -519.006018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.820307 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.681 local terms energy: -132.013117 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -37.369 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -521.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584511 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -142.774 Base-Backbone interact. energy: -1.100 local terms energy: -125.855957 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -493.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.356768 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -143.334 Base-Backbone interact. energy: 0.826 local terms energy: -124.266303 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.877 (S_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: 160 Temperature: 1.300000 Total energy: -497.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.152302 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.728 local terms energy: -123.951913 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -463.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380213 (E_RNA) where: Base-Base interactions energy: -340.492 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.153 local terms energy: -124.875708 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195990 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -159.551301 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.362 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.673673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819988 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.370957 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -51.224 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -601.803932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930077 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -168.835384 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.238913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567506 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.005 local terms energy: -158.361657 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.329 (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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -574.886756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518790 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.575 local terms energy: -155.913423 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.822 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -540.735475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435566 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -154.434 Base-Backbone interact. energy: -1.486 local terms energy: -133.230570 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -44.344 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -499.745942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.501066 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -132.443 Base-Backbone interact. energy: 2.076 local terms energy: -129.209920 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -502.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.997254 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -131.821 Base-Backbone interact. energy: -1.614 local terms energy: -128.252466 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -469.409316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.409316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.964615 (E_RNA) where: Base-Base interactions energy: -350.795 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.259 local terms energy: -122.428312 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -478.260656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.260656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836161 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -136.738 Base-Backbone interact. energy: 1.639 local terms energy: -133.689140 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631645 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.000 local terms energy: -166.295625 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.532215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696578 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.324120 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.549206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820847 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.002 local terms energy: -157.325929 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.239932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342104 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -148.653827 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -565.722848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981164 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.169 local terms energy: -159.059908 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -548.561273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062376 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -148.127 Base-Backbone interact. energy: 2.466 local terms energy: -145.494263 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -45.998 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -496.327733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.327733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304644 (E_RNA) where: Base-Base interactions energy: -372.113 where: short stacking energy: -132.101 Base-Backbone interact. energy: 0.251 local terms energy: -126.443452 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -502.071471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.826764 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -132.250 Base-Backbone interact. energy: 0.059 local terms energy: -123.337195 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -37.209 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -473.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.137546 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.101 local terms energy: -107.545637 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -34.058 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -457.753104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.753104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095169 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.479 local terms energy: -104.768335 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.123957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309033 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.886551 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.365186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704284 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -170.663347 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.724212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058066 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.002 local terms energy: -158.655668 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.298354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538513 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.163 local terms energy: -150.166245 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.179 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.081359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512056 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -149.637756 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -546.392474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498995 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.833 local terms energy: -137.068052 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -495.849566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.211525 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -133.944 Base-Backbone interact. energy: 2.718 local terms energy: -133.249024 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 5.362 (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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -513.591980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.591980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.201714 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.315 local terms energy: -136.155933 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -38.982 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -481.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380850 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.778 local terms energy: -126.753439 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -468.501920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870350 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -131.194 Base-Backbone interact. energy: 5.575 local terms energy: -125.148281 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.458538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.458538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808240 (E_RNA) where: Base-Base interactions energy: -448.857 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.122 local terms energy: -158.267726 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.365202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510003 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.012 local terms energy: -165.012952 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.505287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797233 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.163 local terms energy: -162.104666 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.535 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -591.435745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681086 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.010 local terms energy: -167.917725 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -581.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032767 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.078660 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -546.885043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185047 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -143.855 Base-Backbone interact. energy: -1.714 local terms energy: -144.119721 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -507.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045569 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.415 local terms energy: -139.416356 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -501.992990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.134753 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -140.949 Base-Backbone interact. energy: 1.458 local terms energy: -124.788911 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 3.142 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -491.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.791888 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -136.799 Base-Backbone interact. energy: 0.226 local terms energy: -120.444893 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -465.530310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318262 (E_RNA) where: Base-Base interactions energy: -346.757 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.196 local terms energy: -125.365653 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 6.788 (S_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: 165 Temperature: 0.900000 Total energy: -609.581271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781249 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.122 local terms energy: -168.975993 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.925455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260065 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -167.646 Base-Backbone interact. energy: -1.150 local terms energy: -162.783488 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.754837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966271 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.226 local terms energy: -159.256060 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881850 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.002 local terms energy: -150.817618 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -48.371 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -585.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891667 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.625988 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -548.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183052 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.889 local terms energy: -134.297308 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -521.870574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762655 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -134.957 Base-Backbone interact. energy: 3.961 local terms energy: -132.753026 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -510.383340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.383340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257708 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -139.186 Base-Backbone interact. energy: 0.874 local terms energy: -133.956696 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 2.874 (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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -476.887951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890007 (E_RNA) where: Base-Base interactions energy: -365.627 where: short stacking energy: -127.449 Base-Backbone interact. energy: -1.884 local terms energy: -119.378981 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -485.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678558 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.120 local terms energy: -120.382657 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.749246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077146 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.638 local terms energy: -162.142769 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -599.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674170 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -162.120419 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.731 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259230 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.280 local terms energy: -157.889349 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -578.415162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554159 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.038825 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -49.144 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -587.818482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896528 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.574 local terms energy: -156.602685 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -550.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100247 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.523 local terms energy: -146.743138 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -44.057 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: 166 Temperature: 1.200000 Total energy: -523.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728058 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.969 local terms energy: -146.752850 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -41.910 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -521.971781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.971781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.447459 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.857 local terms energy: -133.752963 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -498.121005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049530 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.068 local terms energy: -128.597624 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.929 (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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -491.685619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.621561 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -130.071 Base-Backbone interact. energy: 0.339 local terms energy: -136.512408 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.651266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924308 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.022 local terms energy: -167.653429 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747570 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.004 local terms energy: -168.225879 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.085362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380324 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.575 local terms energy: -168.599824 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -588.839681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991957 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.000 local terms energy: -155.947578 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -587.130874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276933 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.368881 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.265 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: 167 Temperature: 1.150000 Total energy: -546.795458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139256 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -150.747 Base-Backbone interact. energy: -1.041 local terms energy: -139.570143 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -531.656113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143216 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -141.996 Base-Backbone interact. energy: -1.123 local terms energy: -138.245526 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -484.312414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.312414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370858 (E_RNA) where: Base-Base interactions energy: -365.557 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.097 local terms energy: -119.840228 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -494.418179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.551501 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.158 local terms energy: -122.357891 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -446.598660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.598660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.948412 (E_RNA) where: Base-Base interactions energy: -339.609 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.184 local terms energy: -117.154713 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 10.350 (S_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: 168 Temperature: 0.900000 Total energy: -595.456762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986156 (E_RNA) where: Base-Base interactions energy: -427.663 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.014 local terms energy: -168.309357 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.825 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: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674777 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.244 local terms energy: -164.235164 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -585.893381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350390 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.514489 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.211 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.918755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.918755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029487 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.041 local terms energy: -161.312467 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.657061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846667 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.003 local terms energy: -154.815813 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -532.986246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.986246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085552 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.622 local terms energy: -150.353862 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -521.504574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011406 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -143.083 Base-Backbone interact. energy: 0.855 local terms energy: -130.872970 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.436 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -468.435432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.435432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710592 (E_RNA) where: Base-Base interactions energy: -350.650 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.436 local terms energy: -119.797156 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.196311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.196311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535815 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.069 local terms energy: -128.736302 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 4.340 (S_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: 168 Temperature: 1.350000 Total energy: -458.217035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388262 (E_RNA) where: Base-Base interactions energy: -332.507 where: short stacking energy: -114.216 Base-Backbone interact. energy: 1.440 local terms energy: -135.321408 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129061 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.005 local terms energy: -167.454313 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.808 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.161415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384087 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.123 local terms energy: -163.035876 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -599.508421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.761239 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.041 local terms energy: -155.471109 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.579 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.392259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732581 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.122 local terms energy: -160.775894 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -582.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.027769 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.003 local terms energy: -153.173013 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -542.982442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493661 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.930 local terms energy: -137.548890 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -511.742859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170115 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.714 local terms energy: -136.873786 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -515.835621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442700 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.118 local terms energy: -139.144270 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.555 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -499.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.813696 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -140.052 Base-Backbone interact. energy: 2.158 local terms energy: -127.663228 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -459.969831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.969831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218469 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.478 local terms energy: -108.737549 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624786 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.003 local terms energy: -170.937800 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -603.299261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.510043 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.008 local terms energy: -170.209043 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -589.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123339 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.958092 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -584.588637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812061 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -153.557260 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -551.150558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898722 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -152.251 Base-Backbone interact. energy: -1.192 local terms energy: -135.984464 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.289382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446886 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.000 local terms energy: -150.943653 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -521.329295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421858 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -141.043 Base-Backbone interact. energy: 1.078 local terms energy: -137.951965 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -497.962505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.962505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661524 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -134.211 Base-Backbone interact. energy: 2.012 local terms energy: -130.439340 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -490.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489429 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -136.846 Base-Backbone interact. energy: 2.022 local terms energy: -129.824687 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -451.491726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.491726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790427 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.231 local terms energy: -107.280998 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.720 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -604.967150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202068 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.002 local terms energy: -165.126178 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -599.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105531 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.157 local terms energy: -153.894820 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.204559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645517 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.002 local terms energy: -154.767496 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.914 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.588224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.588224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691062 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.281 local terms energy: -158.276182 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -549.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.852482 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -146.504 Base-Backbone interact. energy: -2.001 local terms energy: -143.804979 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -585.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922681 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.039 local terms energy: -152.683733 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.230 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.902222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326350 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.044 local terms energy: -138.483742 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -39.546 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -522.128217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.128217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693746 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -145.819 Base-Backbone interact. energy: 1.912 local terms energy: -131.489748 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778498 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -128.530 Base-Backbone interact. energy: 3.193 local terms energy: -123.596676 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.290 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -441.239359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.239359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.975670 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -127.777 Base-Backbone interact. energy: -1.168 local terms energy: -114.729758 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -607.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937092 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.001 local terms energy: -168.212622 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -609.912906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.912906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031382 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.240 local terms energy: -164.614829 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -591.848405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.848405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249127 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.240 local terms energy: -160.669213 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.126 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.827697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382827 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.000 local terms energy: -151.228428 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -556.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432314 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -151.869 Base-Backbone interact. energy: -1.111 local terms energy: -146.894053 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -560.030804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268171 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -155.123 Base-Backbone interact. energy: 0.206 local terms energy: -153.978426 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -520.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255850 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.359 local terms energy: -127.533845 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -512.071069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776888 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -136.765 Base-Backbone interact. energy: -2.101 local terms energy: -140.764549 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -489.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.619643 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.379 local terms energy: -135.682835 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -476.936738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.936738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.632196 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.017 local terms energy: -124.275211 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.668994 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.000 local terms energy: -168.684178 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -51.540 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.387539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546008 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.864627 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.339132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665337 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.401 local terms energy: -158.118821 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.828 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -575.944020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066623 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.415 local terms energy: -140.649141 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.410 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: 173 Temperature: 1.100000 Total energy: -539.460935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738784 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -152.836 Base-Backbone interact. energy: 0.068 local terms energy: -125.547308 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -558.476235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814599 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.486 local terms energy: -146.826688 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -50.030 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -529.259899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.259899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542612 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -142.386 Base-Backbone interact. energy: -1.889 local terms energy: -135.107458 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -483.334147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493429 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.031 local terms energy: -135.296901 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -496.067998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717513 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -138.647 Base-Backbone interact. energy: 6.896 local terms energy: -126.834238 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 2.650 (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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -497.772951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329482 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -138.140 Base-Backbone interact. energy: 1.700 local terms energy: -135.860084 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 3.557 (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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.298922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.298922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.497283 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.041 local terms energy: -166.830718 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -605.052888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149955 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.124 local terms energy: -164.446409 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -52.159 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -591.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784852 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -164.523603 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.695 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -591.591880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.893676 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.003 local terms energy: -164.353244 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -577.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631037 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.020 local terms energy: -144.673304 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -549.699194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953016 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.813 local terms energy: -144.376863 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -520.326334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.798900 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -134.380 Base-Backbone interact. energy: 0.098 local terms energy: -136.182398 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -480.224757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.224757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998770 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -125.003 Base-Backbone interact. energy: 0.488 local terms energy: -131.625898 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 3.774 (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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -516.406351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.544497 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -143.212 Base-Backbone interact. energy: 1.855 local terms energy: -136.622915 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -488.972803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530759 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -126.034 Base-Backbone interact. energy: 5.639 local terms energy: -132.886944 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.522494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878840 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.861421 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -596.391478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632859 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -160.974079 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -597.624105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251684 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.011 local terms energy: -167.933963 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -49.796 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -592.703534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930844 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.246241 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165712 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.486 local terms energy: -144.562935 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -50.953 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -554.121866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.296230 (E_RNA) where: Base-Base interactions energy: -415.223 where: short stacking energy: -154.513 Base-Backbone interact. energy: 2.355 local terms energy: -141.843994 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -517.563647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.128087 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -140.042 Base-Backbone interact. energy: 1.153 local terms energy: -131.536180 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -505.007507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.007507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141689 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -138.160 Base-Backbone interact. energy: 2.227 local terms energy: -127.912873 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -454.929546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.202879 (E_RNA) where: Base-Base interactions energy: -334.840 where: short stacking energy: -127.964 Base-Backbone interact. energy: -0.519 local terms energy: -122.844335 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -474.185750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.916720 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.359 local terms energy: -125.127363 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -36.816 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.286143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529608 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.003 local terms energy: -166.760217 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -592.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145753 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.122 local terms energy: -158.464029 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.286143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664010 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.252 local terms energy: -170.873315 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -580.200241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825039 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.001 local terms energy: -153.833703 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -587.868040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902427 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.008 local terms energy: -159.655614 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -557.226037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606397 (E_RNA) where: Base-Base interactions energy: -407.747 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.706 local terms energy: -149.153239 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -511.298289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.693297 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -143.288 Base-Backbone interact. energy: 2.835 local terms energy: -135.652357 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -524.324968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.699669 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -136.384 Base-Backbone interact. energy: 1.105 local terms energy: -139.605326 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -469.746829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.746829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598435 (E_RNA) where: Base-Base interactions energy: -351.172 where: short stacking energy: -130.150 Base-Backbone interact. energy: 0.242 local terms energy: -121.668337 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.852 (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: 176 Temperature: 1.350000 Total energy: -449.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888826 (E_RNA) where: Base-Base interactions energy: -334.116 where: short stacking energy: -122.278 Base-Backbone interact. energy: 1.037 local terms energy: -119.808986 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 3.724 (S_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: 177 Temperature: 0.900000 Total energy: -606.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412491 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.000 local terms energy: -167.218365 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311396 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.238 local terms energy: -158.471107 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -593.217962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278891 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.003 local terms energy: -160.049749 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.615292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146105 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.587 local terms energy: -162.572948 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.771 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.580081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991278 (E_RNA) where: Base-Base interactions energy: -418.700 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.290200 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -50.667 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -546.724060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016522 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -147.029 Base-Backbone interact. energy: -1.480 local terms energy: -143.694763 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -43.097 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.333522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.333522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.541792 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -130.264 Base-Backbone interact. energy: 3.344 local terms energy: -138.267159 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -499.807832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931749 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.647 local terms energy: -128.086318 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -473.901771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562342 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -128.557 Base-Backbone interact. energy: 3.532 local terms energy: -135.043602 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -35.336 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -449.752238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.752238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.869225 (E_RNA) where: Base-Base interactions energy: -345.537 where: short stacking energy: -118.038 Base-Backbone interact. energy: 2.950 local terms energy: -109.282983 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -600.472105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669816 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.002 local terms energy: -170.680360 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.606820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926499 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -163.581826 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.196233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485625 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.001 local terms energy: -162.770754 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868931 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.293 local terms energy: -156.197913 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -556.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395721 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.287 local terms energy: -151.169709 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.555557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946544 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.320 local terms energy: -148.075322 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -508.061298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.834460 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.331 local terms energy: -130.785260 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -38.079 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -498.464277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.464277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303533 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -134.662 Base-Backbone interact. energy: -1.435 local terms energy: -126.716604 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 2.839 (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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -460.497603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.497603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.195578 (E_RNA) where: Base-Base interactions energy: -342.752 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.115 local terms energy: -121.328890 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -450.566049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.566049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.527467 (E_RNA) where: Base-Base interactions energy: -343.273 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.202 local terms energy: -109.051951 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.000766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082847 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.042 local terms energy: -170.256757 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -599.479827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593647 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.020 local terms energy: -159.870495 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.530 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.896581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332719 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.238 local terms energy: -159.002059 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -559.647365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.899359 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.421 local terms energy: -146.146679 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -583.488933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319425 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.041 local terms energy: -155.893571 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -530.424177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.809379 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -147.773 Base-Backbone interact. energy: 0.401 local terms energy: -125.501157 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -557.491841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634184 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.008 local terms energy: -141.427000 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -491.882196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.882196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256525 (E_RNA) where: Base-Base interactions energy: -356.684 where: short stacking energy: -127.411 Base-Backbone interact. energy: 2.150 local terms energy: -139.722285 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 2.374 (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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854643 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -128.161 Base-Backbone interact. energy: 1.527 local terms energy: -130.398576 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -439.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.129484 (E_RNA) where: Base-Base interactions energy: -325.325 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.191 local terms energy: -117.613420 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.965179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.499037 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -171.199487 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.837 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -590.244938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346751 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.137 local terms energy: -155.556255 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -598.452521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659057 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.447 local terms energy: -154.781514 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -557.620805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903021 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.047 local terms energy: -139.111037 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -44.574 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -573.861454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070941 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.006 local terms energy: -151.743708 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -535.634882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110184 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -142.286 Base-Backbone interact. energy: 0.772 local terms energy: -139.211444 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -572.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158081 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.001 local terms energy: -156.467271 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -513.238328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.238328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.844449 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -140.775 Base-Backbone interact. energy: 2.478 local terms energy: -142.777730 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -34.854 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -489.083212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.083212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059731 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.325 local terms energy: -139.062169 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 1.977 (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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -443.243856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.243856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680557 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.695 local terms energy: -123.305082 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -617.341534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859860 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.003 local terms energy: -174.784781 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -52.722 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -597.485437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.658665 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.000 local terms energy: -161.653366 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.781 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.706290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186799 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.070982 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.229665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553350 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.290 local terms energy: -150.969047 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -554.569490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720318 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.059 local terms energy: -140.784828 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -570.916210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663580 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.001 local terms energy: -148.366803 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.441 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.865216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.865216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829427 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.387 local terms energy: -121.263464 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -495.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092411 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.203 local terms energy: -142.966772 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 3.996 (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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -494.678473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481462 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.566 local terms energy: -127.355024 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -464.415437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.415437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167523 (E_RNA) where: Base-Base interactions energy: -346.338 where: short stacking energy: -122.233 Base-Backbone interact. energy: 0.844 local terms energy: -123.672856 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -603.644234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.644234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893224 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.122 local terms energy: -165.120425 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.669528 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -167.373 Base-Backbone interact. energy: 0.244 local terms energy: -167.758736 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -584.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621246 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.323 local terms energy: -152.139771 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -50.051 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.276510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.276510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510995 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.001 local terms energy: -158.465219 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -566.457367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197623 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.171 local terms energy: -150.498729 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.932 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -556.663057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082612 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.008 local terms energy: -138.896980 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -527.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443537 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.315 local terms energy: -130.737453 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.587 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -494.235535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995002 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.141 local terms energy: -131.001248 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -478.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.851873 (E_RNA) where: Base-Base interactions energy: -345.552 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.294 local terms energy: -136.006068 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -40.566 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -436.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.266659 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.020 local terms energy: -121.090190 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.162828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347324 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.396 local terms energy: -172.092871 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -600.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173276 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.003 local terms energy: -164.378111 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -594.242277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299356 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.001 local terms energy: -156.498529 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.642413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932854 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.004 local terms energy: -153.740562 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.889 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.634477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884686 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.001 local terms energy: -149.728239 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -565.415054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124023 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.619 local terms energy: -156.591125 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -532.892597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327711 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -147.401 Base-Backbone interact. energy: 2.624 local terms energy: -142.533239 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -38.243 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -510.057192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751265 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.507 local terms energy: -135.226762 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 2.694 (S_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: 183 Temperature: 1.300000 Total energy: -502.240880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.240880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426273 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.522 local terms energy: -117.805042 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -427.650167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.948056 (E_RNA) where: Base-Base interactions energy: -309.807 where: short stacking energy: -109.294 Base-Backbone interact. energy: -1.542 local terms energy: -125.245983 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -601.732638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007490 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.172 local terms energy: -157.412024 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.076 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -596.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478452 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.000 local terms energy: -167.538597 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377225 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.005 local terms energy: -161.835540 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -50.210 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -583.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232239 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.634 local terms energy: -146.987097 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.962 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821179 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.044 local terms energy: -135.218607 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -574.374897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746042 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.001 local terms energy: -154.201375 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.757 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.549843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.549843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713621 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -136.448 Base-Backbone interact. energy: 0.501 local terms energy: -135.672253 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 3.164 (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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -516.349615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447896 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -139.748 Base-Backbone interact. energy: 1.396 local terms energy: -134.368530 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -496.615337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768489 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.341 local terms energy: -123.761799 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -444.310981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116560 (E_RNA) where: Base-Base interactions energy: -336.472 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.210 local terms energy: -111.434998 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 3.806 (S_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: 185 Temperature: 0.900000 Total energy: -601.434450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719388 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.239 local terms energy: -166.120374 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506843 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.000 local terms energy: -160.960203 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.390 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888102 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.001 local terms energy: -148.415270 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -48.870 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -574.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277301 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.617928 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -560.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845283 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.295 local terms energy: -139.296154 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -44.961 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938276 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -151.075082 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -47.276 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -506.312284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.312284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934696 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -133.297 Base-Backbone interact. energy: 0.853 local terms energy: -129.553046 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.622 (S_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: 185 Temperature: 1.250000 Total energy: -519.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631441 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -146.337 Base-Backbone interact. energy: 0.629 local terms energy: -135.550778 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -39.740 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: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -486.373776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.373776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.998291 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -132.322 Base-Backbone interact. energy: 4.469 local terms energy: -133.815606 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -446.078185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154686 (E_RNA) where: Base-Base interactions energy: -326.471 where: short stacking energy: -120.968 Base-Backbone interact. energy: 0.964 local terms energy: -122.647750 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.505319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935635 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -168.897959 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.981 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -600.242062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349699 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.455327 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -582.134189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412831 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.005 local terms energy: -158.480835 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -583.972526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396150 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.157937 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -573.153275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263492 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.041 local terms energy: -151.062846 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -565.421932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189755 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.002 local terms energy: -147.192504 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.560 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -501.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128373 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.718 local terms energy: -123.593780 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -503.704191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.010089 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.443 local terms energy: -117.953521 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -489.955656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720987 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -135.244 Base-Backbone interact. energy: 0.165 local terms energy: -128.618994 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. 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: -445.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.125117 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.319 local terms energy: -121.591821 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.017775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093899 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.621395 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -610.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697806 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -171.672734 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.517 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: 187 Temperature: 1.000000 Total energy: -602.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032735 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.243 local terms energy: -154.159037 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.036857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185867 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -156.489616 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.961 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.648650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386452 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.000 local terms energy: -155.217627 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.380 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -577.586016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057840 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -157.846776 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -508.204575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.204575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100663 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.927 local terms energy: -130.054980 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -502.210956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324676 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -139.069 Base-Backbone interact. energy: 0.080 local terms energy: -129.805446 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -496.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489280 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -131.297 Base-Backbone interact. energy: 0.513 local terms energy: -128.112959 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -446.874982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.874982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.026904 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -115.686 Base-Backbone interact. energy: 0.700 local terms energy: -107.504802 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -33.218 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.046057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189170 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.015 local terms energy: -167.874486 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.815 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: 188 Temperature: 0.950000 Total energy: -600.360691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.360691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426390 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.011 local terms energy: -162.480374 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -588.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646725 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -154.979860 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.090711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351098 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.110 local terms energy: -159.201236 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -582.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448170 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.598 local terms energy: -152.222731 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -49.298 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.193742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122218 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.004 local terms energy: -165.497845 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -511.295673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.295673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974355 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.536 local terms energy: -130.117471 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.433 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -487.609193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.609193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294088 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.953 local terms energy: -117.459070 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -34.935 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -460.914761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486779 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.064 local terms energy: -113.604819 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 1.572 (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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -498.297626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.660655 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.540 local terms energy: -131.998338 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -597.177472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.177472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531214 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.000 local terms energy: -166.293818 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.371 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: 189 Temperature: 0.950000 Total energy: -596.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350367 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.290 local terms energy: -158.582256 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.092 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -583.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794908 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.127 local terms energy: -163.958938 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.467 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572506 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.157 local terms energy: -160.756963 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.025052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817855 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.000 local terms energy: -160.347945 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.312 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: 189 Temperature: 1.150000 Total energy: -566.904392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131269 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.193 local terms energy: -149.618652 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -513.343466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158478 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.251 local terms energy: -137.416010 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -498.776198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.701554 (E_RNA) where: Base-Base interactions energy: -371.694 where: short stacking energy: -127.407 Base-Backbone interact. energy: 0.943 local terms energy: -128.950243 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -477.486206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.486206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661447 (E_RNA) where: Base-Base interactions energy: -353.117 where: short stacking energy: -127.781 Base-Backbone interact. energy: 2.355 local terms energy: -129.899694 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -482.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.897126 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.623 local terms energy: -125.782679 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -606.900939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.900939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048710 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -172.880664 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.905155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121125 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.049 local terms energy: -152.894340 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.017565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206956 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -166.508 Base-Backbone interact. energy: 0.986 local terms energy: -154.475686 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001077 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.241 local terms energy: -163.100850 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.210 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.831569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339669 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.002 local terms energy: -153.589840 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.061 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -568.987559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193087 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.014 local terms energy: -152.246021 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -519.875741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.167098 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -141.677 Base-Backbone interact. energy: 2.888 local terms energy: -134.530128 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -512.796930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139579 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -137.852 Base-Backbone interact. energy: -1.345 local terms energy: -132.730996 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -500.176404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.641499 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -130.428 Base-Backbone interact. energy: -1.805 local terms energy: -128.802766 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -442.141669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.700974 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -120.017 Base-Backbone interact. energy: 0.304 local terms energy: -118.438241 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -597.881820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073650 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.574284 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.586 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -591.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203876 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.041 local terms energy: -165.183404 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -605.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281333 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.000 local terms energy: -157.551462 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.162 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -589.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488731 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.000 local terms energy: -157.590870 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.485 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -571.065227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771699 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -161.212 Base-Backbone interact. energy: 0.230 local terms energy: -154.293075 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.236 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -570.703193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050613 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -149.736063 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.231 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -504.245913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.756082 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.536 local terms energy: -129.423500 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.257 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -486.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.953451 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.361 local terms energy: -129.520629 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 4.738 (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: 191 Temperature: 1.300000 Total energy: -492.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.642455 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.413 local terms energy: -130.159492 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -432.161660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.161660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.594901 (E_RNA) where: Base-Base interactions energy: -320.763 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.632 local terms energy: -118.442936 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -597.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815753 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.881869 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -596.740789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.740789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052958 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.198 local terms energy: -167.172832 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -584.853131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286566 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.021962 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.825 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.258501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722905 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.575 local terms energy: -155.410169 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -575.224140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369300 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.001 local terms energy: -151.147669 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.708090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161417 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.000 local terms energy: -142.032661 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -499.489877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686904 (E_RNA) where: Base-Base interactions energy: -373.757 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.021 local terms energy: -129.908897 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 4.197 (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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -525.562573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.222771 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.255 local terms energy: -135.874969 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -37.747 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -506.721535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.721535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376793 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.909 local terms energy: -122.599759 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -437.103242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.103242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477004 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -114.324 Base-Backbone interact. energy: 0.211 local terms energy: -116.549447 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.774748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.774748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.076955 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.006 local terms energy: -168.186466 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.335 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436143 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.041 local terms energy: -159.451801 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.127 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -592.179945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414461 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.008 local terms energy: -146.317438 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -576.002606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293768 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.002 local terms energy: -159.385377 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -47.840 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: 193 Temperature: 1.100000 Total energy: -589.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680930 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.054 local terms energy: -162.342871 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801011 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.000 local terms energy: -144.588234 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.171 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -489.033652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961619 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.188 local terms energy: -141.944868 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -515.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895775 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -135.698 Base-Backbone interact. energy: 2.431 local terms energy: -131.348944 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -504.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766061 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.246 local terms energy: -129.422026 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -445.448797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640785 (E_RNA) where: Base-Base interactions energy: -341.332 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.477 local terms energy: -106.831392 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -596.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258635 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.164 local terms energy: -153.509459 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.867985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038203 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.283 local terms energy: -165.150823 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.461 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: 194 Temperature: 1.000000 Total energy: -593.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937301 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.123 local terms energy: -156.691594 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -567.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957872 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.000 local terms energy: -151.399294 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -573.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328657 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.002 local terms energy: -153.624980 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -576.243125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526237 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -151.433677 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.967513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.815050 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.900 local terms energy: -131.634982 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 4.848 (S_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: 194 Temperature: 1.250000 Total energy: -536.624120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863085 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.218 local terms energy: -142.202232 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -506.527033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.815605 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -135.156 Base-Backbone interact. energy: 1.924 local terms energy: -132.860083 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 1.289 (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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -429.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.840320 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -112.796 Base-Backbone interact. energy: 0.385 local terms energy: -113.218824 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -22.027 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.747482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241845 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.211 local terms energy: -158.951437 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.246 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: 195 Temperature: 0.950000 Total energy: -600.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332668 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.002 local terms energy: -171.263766 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.082 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -602.625347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.625347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960470 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.041 local terms energy: -161.214626 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -587.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588705 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.158 local terms energy: -153.480148 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -571.423415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716922 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -150.193506 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.435972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668338 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.001 local terms energy: -153.031201 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -519.086547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.086547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614065 (E_RNA) where: Base-Base interactions energy: -378.908 where: short stacking energy: -136.887 Base-Backbone interact. energy: 1.568 local terms energy: -145.274006 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 3.528 (S_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: 195 Temperature: 1.250000 Total energy: -561.413895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624567 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.005 local terms energy: -141.803119 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -482.867306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.371298 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.180 local terms energy: -95.133937 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -35.780 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -417.597753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.597753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.340439 (E_RNA) where: Base-Base interactions energy: -302.634 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.967 local terms energy: -118.739917 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.594805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785485 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.004 local terms energy: -168.013603 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -600.880628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117434 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.042 local terms energy: -153.553912 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.617589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764614 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.002 local terms energy: -155.359601 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742137 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.008 local terms energy: -158.982886 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -580.596577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817047 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.001 local terms energy: -152.391012 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -574.680769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164635 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.000 local terms energy: -157.346051 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -577.060001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370937 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.575 local terms energy: -152.719169 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -514.634737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.593563 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -138.485 Base-Backbone interact. energy: 0.361 local terms energy: -129.880463 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.294 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -485.104058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.416429 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -135.439 Base-Backbone interact. energy: 0.677 local terms energy: -122.742431 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -418.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.518947 (E_RNA) where: Base-Base interactions energy: -320.757 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.351 local terms energy: -103.113153 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.496520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625506 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.589 local terms energy: -164.195340 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -598.197127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469529 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.002 local terms energy: -160.978176 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.345711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620652 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.004 local terms energy: -164.646222 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.113765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.400436 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.127 local terms energy: -162.492803 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -576.464375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814083 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -157.538368 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -579.936527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255777 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -154.333479 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -557.341395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689271 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.009 local terms energy: -143.060506 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -509.478540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209312 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.760 local terms energy: -147.398008 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -502.360219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901260 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -136.018 Base-Backbone interact. energy: 1.545 local terms energy: -129.768832 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -428.488480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.488480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.836364 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -109.486 Base-Backbone interact. energy: 6.167 local terms energy: -123.426192 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 5.348 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.921581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016870 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.883 local terms energy: -168.543767 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.959166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005115 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.009 local terms energy: -158.468213 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160051 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.041 local terms energy: -155.875835 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -578.176138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410385 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.240 local terms energy: -153.649702 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -575.328130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623515 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.160 local terms energy: -155.485658 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.548 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -564.383818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236274 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.290 local terms energy: -143.248843 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.403 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -508.281845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.281845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535563 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -144.961 Base-Backbone interact. energy: 7.601 local terms energy: -134.599494 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -545.979852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541862 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.004 local terms energy: -135.374848 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.991625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851227 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -143.348 Base-Backbone interact. energy: 0.664 local terms energy: -118.982557 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -426.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.828821 (E_RNA) where: Base-Base interactions energy: -310.546 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.367 local terms energy: -123.915560 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 8.462 (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: 199 Temperature: 0.900000 Total energy: -601.146079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454936 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.054 local terms energy: -160.891564 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.871 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.079666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377801 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.002 local terms energy: -152.641133 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -594.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888579 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.208 local terms energy: -166.822436 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -586.818510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895856 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.165 local terms energy: -155.807978 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -575.742366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294745 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.042 local terms energy: -157.050654 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -517.932614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125436 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.338 local terms energy: -135.357706 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.193 (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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -558.701985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353205 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.243 local terms energy: -158.068481 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.137 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -554.276305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959785 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.228 local terms energy: -139.379362 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.139 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: 199 Temperature: 1.300000 Total energy: -492.823521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.823521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.677241 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.162 local terms energy: -128.327734 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -41.176 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -434.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.172098 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -120.029 Base-Backbone interact. energy: 6.446 local terms energy: -114.035336 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.194513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.194513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656734 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.560 local terms energy: -161.284247 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -589.695342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887258 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.636 local terms energy: -163.611022 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.886454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169691 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.003 local terms energy: -168.887622 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.530 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.238826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644392 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.871 local terms energy: -159.900721 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -577.884918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074199 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.014 local terms energy: -150.514962 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -527.828792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.828792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.163276 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -140.483 Base-Backbone interact. energy: 2.248 local terms energy: -136.805831 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.654 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -560.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899290 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.003 local terms energy: -143.966091 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -551.494452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805858 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.006 local terms energy: -138.326487 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -491.839646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.849107 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -131.740 Base-Backbone interact. energy: 0.090 local terms energy: -122.010524 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -437.258474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.258474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.450769 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -119.333 Base-Backbone interact. energy: -2.189 local terms energy: -108.953308 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230166 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.813724 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.991 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: 201 Temperature: 0.950000 Total energy: -600.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640345 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.018 local terms energy: -168.319567 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -51.118 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -582.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779112 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.003 local terms energy: -148.224835 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -591.499594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914163 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.156 local terms energy: -156.950912 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.537 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -578.730610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894879 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -154.081119 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -562.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871409 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.000 local terms energy: -149.022424 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -508.394228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947182 (E_RNA) where: Base-Base interactions energy: -384.089 where: short stacking energy: -137.076 Base-Backbone interact. energy: 2.457 local terms energy: -127.315193 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -36.796 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -560.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654325 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.493 local terms energy: -142.512081 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -483.781432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.781432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.300443 (E_RNA) where: Base-Base interactions energy: -362.163 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.218 local terms energy: -123.919035 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -453.825462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.884737 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -128.085 Base-Backbone interact. energy: 6.062 local terms energy: -105.891467 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -607.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982947 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.003 local terms energy: -171.850553 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -589.632216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785767 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.140711 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.837622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.837622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034636 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.178926 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.832 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: 202 Temperature: 1.050000 Total energy: -581.752833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294339 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.003 local terms energy: -155.981820 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688310 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.333 local terms energy: -155.921693 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.573 (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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -577.179129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486910 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -150.925014 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -577.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687255 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.000 local terms energy: -155.160117 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -507.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073184 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -131.588 Base-Backbone interact. energy: 1.229 local terms energy: -139.374552 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -41.451 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -475.063664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.149005 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -127.869 Base-Backbone interact. energy: 3.905 local terms energy: -123.714567 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -460.662780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.781700 (E_RNA) where: Base-Base interactions energy: -333.525 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.442 local terms energy: -129.698747 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.522 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.868338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213562 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.000 local terms energy: -160.031560 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.906028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.906028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.042265 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.798 local terms energy: -169.727597 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -587.501808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562316 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.042 local terms energy: -156.684895 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726365 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.010 local terms energy: -153.320123 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -568.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558814 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.296 local terms energy: -147.452887 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.158394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314743 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.289 local terms energy: -149.600124 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245964 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -136.360970 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -487.559833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.559833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731708 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -135.167 Base-Backbone interact. energy: 1.978 local terms energy: -135.434874 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.770 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -498.612250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652192 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.639 local terms energy: -121.936375 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -459.250735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.250735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.740017 (E_RNA) where: Base-Base interactions energy: -347.750 where: short stacking energy: -123.113 Base-Backbone interact. energy: 1.306 local terms energy: -115.295651 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.188510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276933 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.002 local terms energy: -166.649849 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302366 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.243 local terms energy: -158.563277 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.338527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609719 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.000 local terms energy: -160.952884 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -573.869867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084452 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.620831 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.062072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181079 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.212 local terms energy: -149.776860 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088526 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.001 local terms energy: -127.866310 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -557.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927216 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.375 local terms energy: -149.811320 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.336773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.341202 (E_RNA) where: Base-Base interactions energy: -382.336 where: short stacking energy: -143.545 Base-Backbone interact. energy: 2.496 local terms energy: -129.501052 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -476.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.496025 (E_RNA) where: Base-Base interactions energy: -353.053 where: short stacking energy: -128.161 Base-Backbone interact. energy: -1.164 local terms energy: -126.278733 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 4.083 (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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -474.276232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.276232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.195569 (E_RNA) where: Base-Base interactions energy: -344.508 where: short stacking energy: -124.882 Base-Backbone interact. energy: 0.888 local terms energy: -133.575153 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.845406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.845406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118626 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.000 local terms energy: -164.664868 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.169096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487449 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.021 local terms energy: -161.895308 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.881492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551038 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.000 local terms energy: -155.952591 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -581.612648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146985 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.302 local terms energy: -152.283973 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -580.933433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173330 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.182 local terms energy: -152.888800 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.240 (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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -561.744724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194826 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.575 local terms energy: -153.090746 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -571.053378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.241578 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.000 local terms energy: -143.513858 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.135 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -503.224734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.476278 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.104 local terms energy: -134.901382 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -502.688710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.288973 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.312 local terms energy: -124.702682 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -38.389 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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -469.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290117 (E_RNA) where: Base-Base interactions energy: -347.022 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.070 local terms energy: -124.198132 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694464 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.938204 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.211258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362411 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.239 local terms energy: -161.135886 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214452 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.002 local terms energy: -154.418063 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.340788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782830 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -163.936 Base-Backbone interact. energy: 0.224 local terms energy: -152.136234 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -561.819514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050018 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.643 local terms energy: -142.961245 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -578.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319375 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.002 local terms energy: -151.507079 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.683142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762522 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.008 local terms energy: -144.444350 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -513.520007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.520007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859320 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.309 local terms energy: -125.482210 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -482.023740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116329 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.043 local terms energy: -127.575595 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -33.029 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -471.693035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.693035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.707525 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -122.566 Base-Backbone interact. energy: -0.741 local terms energy: -127.690891 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.048543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274061 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -159.567866 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.337770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561370 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.006 local terms energy: -167.183980 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -595.399219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473466 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -166.072295 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.491 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: 207 Temperature: 1.050000 Total energy: -575.037608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296020 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.122 local terms energy: -153.332888 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.076359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333725 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.240 local terms energy: -151.099471 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122128 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.582 local terms energy: -164.176036 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.768 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.592769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458352 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.575 local terms energy: -149.993543 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.985 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -530.807636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.807636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778267 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -142.434 Base-Backbone interact. energy: 1.898 local terms energy: -150.860633 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -477.028805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.502923 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.951 local terms energy: -120.620199 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.320 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -491.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.533783 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -133.787 Base-Backbone interact. energy: 1.288 local terms energy: -123.684909 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -36.294 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745369 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.312 local terms energy: -165.086224 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -603.323711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492585 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.004 local terms energy: -163.819817 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.553 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -585.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.381532 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.025 local terms energy: -159.409157 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.152 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: 208 Temperature: 1.050000 Total energy: -592.055928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571067 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.000 local terms energy: -163.505189 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683548 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.165 local terms energy: -145.870830 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -553.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616871 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.017 local terms energy: -139.156711 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -515.495571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.495571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714172 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -141.603 Base-Backbone interact. energy: 0.267 local terms energy: -133.797257 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -560.224043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415022 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.289 local terms energy: -142.628196 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -482.367572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627876 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.255 local terms energy: -124.679711 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -37.792 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -473.027594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.027719 (E_RNA) where: Base-Base interactions energy: -348.747 where: short stacking energy: -126.144 Base-Backbone interact. energy: 2.956 local terms energy: -128.236167 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -39.151 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -604.094507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.406208 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.041 local terms energy: -168.874282 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.186 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: 209 Temperature: 0.950000 Total energy: -593.490509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673254 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -154.587321 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.875 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: 209 Temperature: 1.000000 Total energy: -590.185853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343937 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.122 local terms energy: -152.191746 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -588.033738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797975 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.984844 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -564.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863943 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.006 local terms energy: -140.053266 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -565.433982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082001 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.001 local terms energy: -135.025800 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -49.387 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.093467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221292 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.459 local terms energy: -140.974505 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -558.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341904 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.002 local terms energy: -140.807743 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -482.750033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.616096 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.084 local terms energy: -120.488149 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -491.456812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.456812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.662332 (E_RNA) where: Base-Base interactions energy: -355.828 where: short stacking energy: -123.422 Base-Backbone interact. energy: 2.082 local terms energy: -139.916304 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -600.882948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.339126 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.002 local terms energy: -159.619204 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.945840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179592 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.770128 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.654 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: 210 Temperature: 1.000000 Total energy: -599.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599743 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.000 local terms energy: -158.990577 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -583.945945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112161 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.042 local terms energy: -153.388792 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -583.101593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432555 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.004 local terms energy: -152.055220 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -569.987808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184242 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.322 local terms energy: -149.259130 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -561.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092261 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.044 local terms energy: -148.858358 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -508.779507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491147 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -143.213 Base-Backbone interact. energy: 0.131 local terms energy: -134.165123 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 1.712 (S_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: 210 Temperature: 1.300000 Total energy: -504.731565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.159460 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.054 local terms energy: -129.105788 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -462.055273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.279880 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.914 local terms energy: -119.885456 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -604.380087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540629 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.123 local terms energy: -164.804525 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.406593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.406593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030963 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.000 local terms energy: -168.038046 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.328 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -592.390493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767253 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.002 local terms energy: -163.982931 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -582.793413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012488 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.518 local terms energy: -159.428313 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.491 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: 211 Temperature: 1.100000 Total energy: -578.127075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342988 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.576 local terms energy: -150.460299 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -586.087398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521149 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.005 local terms energy: -161.930281 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.584 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -571.123135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382008 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.296 local terms energy: -153.015116 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -509.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.978208 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -142.809 Base-Backbone interact. energy: 0.418 local terms energy: -124.152663 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 1.449 (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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -514.788838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.788838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797227 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -148.141 Base-Backbone interact. energy: 0.691 local terms energy: -123.508426 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -39.795 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: 211 Temperature: 1.350000 Total energy: -461.433628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.433628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914360 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -128.307 Base-Backbone interact. energy: -1.209 local terms energy: -118.602995 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -605.184707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311558 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.766 local terms energy: -162.157787 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.293 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: 212 Temperature: 0.950000 Total energy: -606.336386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603813 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.041 local terms energy: -167.624444 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.693881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943965 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.000 local terms energy: -163.685193 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.236151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412920 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -153.978062 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.877 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -585.709063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921381 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.129 local terms energy: -155.385374 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -571.057169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694140 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.522001 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -552.107723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172758 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.011 local terms energy: -138.216738 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -505.322731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.322731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.239274 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -135.548 Base-Backbone interact. energy: 2.402 local terms energy: -135.626369 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -470.945362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.945362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.531665 (E_RNA) where: Base-Base interactions energy: -344.734 where: short stacking energy: -113.398 Base-Backbone interact. energy: 0.843 local terms energy: -130.639931 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -487.551621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474425 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -131.982 Base-Backbone interact. energy: 2.282 local terms energy: -128.755925 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -602.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930401 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.005 local terms energy: -163.712709 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.425 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.276803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604127 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.006 local terms energy: -172.670089 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.859 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.715778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362731 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.173 local terms energy: -172.233022 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -594.318686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.443277 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.003 local terms energy: -155.367972 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.284502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485239 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.003 local terms energy: -166.592827 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -570.116312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241880 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.169 local terms energy: -144.338047 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -554.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983506 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.008 local terms energy: -139.302681 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -45.515 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: 213 Temperature: 1.250000 Total energy: -490.683823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042754 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.353 local terms energy: -129.425885 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.359 (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: 213 Temperature: 1.300000 Total energy: -500.336990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495754 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.034 local terms energy: -116.236420 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.759 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -491.973298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897049 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.617 local terms energy: -131.730179 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -600.386570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.481035 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -164.163218 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.060579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239602 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.246 local terms energy: -158.065240 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -598.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632191 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.499580 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.383 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.765719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.765719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035925 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -148.557864 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.753 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.536560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779449 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -154.444241 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.911094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743282 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.281 local terms energy: -149.922456 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -496.128436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.128436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.512797 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -126.110 Base-Backbone interact. energy: -1.098 local terms energy: -135.859489 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.061 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -560.621821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012003 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.006 local terms energy: -150.676445 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -499.542262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399403 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.576 local terms energy: -140.918754 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -40.617 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -510.844253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.940116 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -133.845 Base-Backbone interact. energy: 1.507 local terms energy: -131.589151 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -594.561772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042538 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.295 local terms energy: -158.950776 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -50.564 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: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.036401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180255 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.009 local terms energy: -168.446927 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -591.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398487 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -161.436125 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.659 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -583.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793215 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.002 local terms energy: -154.815788 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.919 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -571.993357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258235 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.239 local terms energy: -142.721663 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -566.867042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265528 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.001 local terms energy: -137.769858 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -507.114234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845624 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.337 local terms energy: -136.619551 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 2.731 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -540.304460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394834 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.002 local terms energy: -138.178515 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -45.628 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -521.536009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.536009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962919 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -144.425 Base-Backbone interact. energy: 2.998 local terms energy: -139.387134 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -507.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843940 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -141.914 Base-Backbone interact. energy: 4.647 local terms energy: -137.516777 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -595.359405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489632 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.012 local terms energy: -159.108644 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.857 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: 216 Temperature: 0.950000 Total energy: -586.089511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.089511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344578 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.360376 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.230820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878228 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.003 local terms energy: -153.708430 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.834363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154841 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.003 local terms energy: -157.025869 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.133 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -566.366269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574321 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.008 local terms energy: -150.795542 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -561.000113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323320 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.004 local terms energy: -149.360609 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -564.648898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164844 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.242 local terms energy: -148.568857 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -474.640961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277083 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.187 local terms energy: -131.802261 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 5.636 (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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -519.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.235825 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.267 local terms energy: -141.583119 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -506.561518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.561518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625407 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -137.748 Base-Backbone interact. energy: -1.206 local terms energy: -123.155194 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -35.344 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -598.197247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204046 (E_RNA) where: Base-Base interactions energy: -436.068 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.004 local terms energy: -162.468092 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -599.452576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546573 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.004 local terms energy: -158.489264 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -46.698 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -583.821691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172518 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.570 local terms energy: -157.545844 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.737 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: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -596.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601755 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.045 local terms energy: -150.830041 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877683 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.798245 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -565.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483348 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.004 local terms energy: -159.417763 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -568.252684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441347 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.042 local terms energy: -151.860647 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -528.983267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454628 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.414 local terms energy: -135.151162 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -462.868194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602146 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -127.767 Base-Backbone interact. energy: 3.077 local terms energy: -115.685616 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 3.734 (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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -482.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.769955 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.847 local terms energy: -126.315250 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.635105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901412 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.002 local terms energy: -166.540617 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -52.081 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580993 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.950 local terms energy: -158.683228 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.747 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -607.208966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498655 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.003 local terms energy: -165.789692 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.189 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.764867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.858044 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.002 local terms energy: -154.831984 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.343471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416679 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.408 local terms energy: -153.790784 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -578.275479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564633 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.013 local terms energy: -154.208541 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.943 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -538.571465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269458 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -149.362 Base-Backbone interact. energy: 0.353 local terms energy: -136.510936 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -549.900182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897894 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.001 local terms energy: -138.386551 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.998 (S_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: 218 Temperature: 1.300000 Total energy: -468.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546077 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.907 local terms energy: -113.306297 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -453.865317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.865317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762174 (E_RNA) where: Base-Base interactions energy: -327.995 where: short stacking energy: -123.914 Base-Backbone interact. energy: 1.109 local terms energy: -128.876326 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -38.534 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.633204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738700 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.042 local terms energy: -167.290968 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.393002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473623 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.001 local terms energy: -169.100146 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.311 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -585.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490968 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.005 local terms energy: -161.692144 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.689546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138811 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.172 local terms energy: -152.148489 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -581.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176403 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.004 local terms energy: -153.183006 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -536.620469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958821 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.770 local terms energy: -140.504629 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -42.895 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: 219 Temperature: 1.200000 Total energy: -565.654617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896028 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -148.375618 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.674086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679474 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.280 local terms energy: -138.789778 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -553.700747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875060 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.006 local terms energy: -147.654582 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -48.843 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -458.463852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.463852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930285 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -123.288 Base-Backbone interact. energy: 3.754 local terms energy: -125.954394 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -602.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623203 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.000 local terms energy: -166.018133 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.314 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.123844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533247 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.082 local terms energy: -164.082491 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.085 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: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -577.436448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734718 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -164.322 Base-Backbone interact. energy: 0.672 local terms energy: -153.560130 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.613612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.613612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866835 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.002 local terms energy: -156.573938 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.407086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845633 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.578 local terms energy: -153.070755 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -536.881974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889379 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.227 local terms energy: -147.085313 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.797 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -571.846412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125525 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.577 local terms energy: -149.123235 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -510.132726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688208 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -131.887 Base-Backbone interact. energy: 2.037 local terms energy: -144.087643 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -537.919029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614792 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -131.796287 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.937 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -457.572030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.854383 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -121.341 Base-Backbone interact. energy: 0.119 local terms energy: -132.722073 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 6.282 (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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -607.055977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556379 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -173.200398 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -589.678305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150046 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.004 local terms energy: -161.819932 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -588.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957761 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.670575 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.191 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.424657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098486 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.126 local terms energy: -159.285630 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.763 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -570.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.234742 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.401 local terms energy: -160.365826 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.859390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328141 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.486 local terms energy: -162.451824 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -530.762458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673403 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.683 local terms energy: -141.182703 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -515.653072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756614 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.210 local terms energy: -126.964276 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -548.935537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054374 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.216 local terms energy: -153.160244 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -46.208 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -440.757873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.757873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.212272 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -121.783 Base-Backbone interact. energy: 0.744 local terms energy: -126.077057 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.859681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181242 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.003 local terms energy: -170.337572 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -601.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940248 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.000 local terms energy: -161.192369 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -590.565096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833995 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.197 local terms energy: -154.106785 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.754 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: 222 Temperature: 1.050000 Total energy: -580.074893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395168 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.283 local terms energy: -151.676829 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.752 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -572.318512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621910 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.035 local terms energy: -157.888744 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.943 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.333689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973686 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.004 local terms energy: -151.054161 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -523.498068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.887243 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.290 local terms energy: -136.549081 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -510.602417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729123 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -125.437 Base-Backbone interact. energy: 1.484 local terms energy: -144.673505 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -539.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.549277 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.242 local terms energy: -137.983373 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -444.955193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415478 (E_RNA) where: Base-Base interactions energy: -344.886 where: short stacking energy: -128.321 Base-Backbone interact. energy: 0.287 local terms energy: -102.817157 where: bonds (distance) C4'-P energy: -7.631 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.856107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027902 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -161.877437 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.767 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.837233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997301 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.002 local terms energy: -157.152873 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -595.121000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333707 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.006 local terms energy: -157.250598 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.352 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.722230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020086 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.025 local terms energy: -156.751950 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -574.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151531 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.001 local terms energy: -158.428805 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -568.692736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109722 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.001 local terms energy: -152.159755 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -531.955822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272309 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -141.941 Base-Backbone interact. energy: 0.604 local terms energy: -134.535604 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -539.448092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.691228 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.145 local terms energy: -136.822065 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -46.537 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -509.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938275 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -131.614 Base-Backbone interact. energy: 0.701 local terms energy: -129.381731 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -445.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.724175 (E_RNA) where: Base-Base interactions energy: -342.255 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.651 local terms energy: -106.818731 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857912 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.008 local terms energy: -171.881484 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819900 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.001 local terms energy: -165.506445 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.036 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -598.266806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821212 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.016 local terms energy: -169.527463 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.809 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -586.580523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031906 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.006 local terms energy: -151.066474 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -574.180123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.180123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408186 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.244 local terms energy: -153.044344 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -569.263409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411979 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.496 local terms energy: -145.733861 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -554.528340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696156 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.127 local terms energy: -142.684610 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -507.266757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336686 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.046 local terms energy: -136.050476 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.705 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -503.056608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.181184 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -136.001 Base-Backbone interact. energy: -1.384 local terms energy: -126.830409 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -40.297 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -469.419044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.340072 (E_RNA) where: Base-Base interactions energy: -354.527 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.117 local terms energy: -118.930693 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -609.443576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.700247 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.004 local terms energy: -167.316295 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -600.737462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837079 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.001 local terms energy: -165.324439 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.547 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -593.964625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324332 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.000 local terms energy: -162.839260 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.759006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977453 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.201834 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.173 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.656432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858305 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -163.972 Base-Backbone interact. energy: 0.058 local terms energy: -158.204367 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -551.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737912 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.123 local terms energy: -136.956514 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -46.065 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -561.003368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491307 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -155.807 Base-Backbone interact. energy: 0.678 local terms energy: -148.335007 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -515.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344316 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -140.288 Base-Backbone interact. energy: 0.954 local terms energy: -138.340623 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 1.663 (S_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: 225 Temperature: 1.300000 Total energy: -502.385279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.385279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.014804 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -139.960 Base-Backbone interact. energy: 3.340 local terms energy: -132.098193 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 3.630 (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: 225 Temperature: 1.350000 Total energy: -472.037370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358206 (E_RNA) where: Base-Base interactions energy: -357.329 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.092 local terms energy: -116.937024 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -35.959 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.377929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.540466 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.289 local terms energy: -160.521009 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.954268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223836 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.000 local terms energy: -152.967030 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.715 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -588.116528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657572 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.101397 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.379 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -582.795356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351425 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.054 local terms energy: -158.434136 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -562.120014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.634627 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.194 local terms energy: -143.393823 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -44.721 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -565.567159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864290 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.003 local terms energy: -139.456995 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -556.266026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555415 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.053 local terms energy: -135.766548 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -514.055574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857225 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -142.194 Base-Backbone interact. energy: 0.106 local terms energy: -127.245346 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -504.821687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186415 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.167 local terms energy: -127.259470 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -40.185 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: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -470.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.093431 (E_RNA) where: Base-Base interactions energy: -340.304 where: short stacking energy: -126.615 Base-Backbone interact. energy: 2.407 local terms energy: -133.196757 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888488 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.005 local terms energy: -167.753668 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.881 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: 227 Temperature: 0.950000 Total energy: -601.934363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.934363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.188984 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.001 local terms energy: -165.895334 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.267316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.267316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422315 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.576 local terms energy: -158.763830 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.317 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.428377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569121 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.002 local terms energy: -143.851613 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -571.066261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272001 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.289 local terms energy: -149.817055 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -552.099305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555129 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.003 local terms energy: -137.711354 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -550.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432128 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.004 local terms energy: -139.578095 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -510.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748321 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.478 local terms energy: -127.430038 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -500.848046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009177 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -133.567 Base-Backbone interact. energy: 5.858 local terms energy: -132.288915 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -445.834421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.834421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.240434 (E_RNA) where: Base-Base interactions energy: -331.359 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.764 local terms energy: -118.117803 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.274905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638935 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.022 local terms energy: -163.812805 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.452 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -598.182240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.182240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202045 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.310338 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -601.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637388 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.173 local terms energy: -158.654103 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -584.405379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570741 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.165 local terms energy: -152.944848 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.300 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: 228 Temperature: 1.100000 Total energy: -585.221146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.221146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732162 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.003 local terms energy: -158.177520 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.889 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -545.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578430 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.048 local terms energy: -142.394927 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -520.747032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608056 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.020 local terms energy: -136.761313 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -559.133032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445877 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.122 local terms energy: -150.816846 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -489.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830586 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.088 local terms energy: -123.952019 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.794 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: 228 Temperature: 1.350000 Total energy: -468.680015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.680015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744425 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -135.559 Base-Backbone interact. energy: 0.371 local terms energy: -108.569198 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.464063 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.165702 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.394919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653978 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.005 local terms energy: -155.533596 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -595.548829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729130 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.001 local terms energy: -155.891961 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.000 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: 229 Temperature: 1.050000 Total energy: -584.025959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353377 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.168 local terms energy: -164.362146 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.510 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -569.649819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894941 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.014 local terms energy: -152.540041 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.948 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -528.428449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.428449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.796278 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.029 local terms energy: -131.255117 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -552.860977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.399864 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.002 local terms energy: -154.481417 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -510.651844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.625052 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -143.078 Base-Backbone interact. energy: 0.903 local terms energy: -122.289103 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -545.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569666 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.013 local terms energy: -141.078817 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.144 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -452.763015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.763015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.306306 (E_RNA) where: Base-Base interactions energy: -345.782 where: short stacking energy: -123.589 Base-Backbone interact. energy: 4.250 local terms energy: -114.774259 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 3.543 (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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -600.853988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125302 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.000 local terms energy: -161.654828 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.666278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838786 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.123 local terms energy: -154.697551 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.504247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855229 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.002 local terms energy: -162.208560 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.587087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090559 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.042 local terms energy: -148.838331 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.407 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996419 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.003 local terms energy: -145.731331 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.365 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: 230 Temperature: 1.150000 Total energy: -517.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518329 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.116 local terms energy: -137.124903 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -568.309040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956538 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.003 local terms energy: -140.985440 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -511.362947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495579 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.599 local terms energy: -133.826560 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -547.149576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131009 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.594 local terms energy: -145.478168 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -49.150 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -447.635767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618790 (E_RNA) where: Base-Base interactions energy: -322.493 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.509 local terms energy: -128.616648 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.885958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123676 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.078 local terms energy: -161.361877 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -588.634988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346646 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.002 local terms energy: -163.468154 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.712 (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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -587.417314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638447 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.022 local terms energy: -157.104553 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.083 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -572.904262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.108752 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.032 local terms energy: -143.853524 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.411 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731064 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.076 local terms energy: -159.128920 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.987860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439091 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.160458 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -515.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270405 (E_RNA) where: Base-Base interactions energy: -370.806 where: short stacking energy: -130.610 Base-Backbone interact. energy: -1.311 local terms energy: -145.153393 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.114648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888860 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -154.733 Base-Backbone interact. energy: 0.180 local terms energy: -146.075362 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -50.754 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: 231 Temperature: 1.300000 Total energy: -485.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634558 (E_RNA) where: Base-Base interactions energy: -366.678 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.381 local terms energy: -123.575562 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -441.861176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.861176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.181089 (E_RNA) where: Base-Base interactions energy: -338.102 where: short stacking energy: -118.766 Base-Backbone interact. energy: 0.094 local terms energy: -109.172400 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -599.338894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444292 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.634036 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -586.903970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075855 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.031 local terms energy: -159.472283 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -589.523053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894151 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.013 local terms energy: -162.687409 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.328 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323684 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -153.812838 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.680 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -588.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779875 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -161.517 Base-Backbone interact. energy: 0.045 local terms energy: -155.579683 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.155 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -558.979305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255162 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.182 local terms energy: -134.660033 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -561.433087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813554 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.002 local terms energy: -146.274727 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.613 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: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -504.517224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.517224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437177 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -131.337 Base-Backbone interact. energy: 0.664 local terms energy: -143.626313 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 2.920 (S_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: 232 Temperature: 1.300000 Total energy: -497.030059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.030059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088008 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -126.027 Base-Backbone interact. energy: 0.100 local terms energy: -131.053935 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 2.058 (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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -440.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.408135 (E_RNA) where: Base-Base interactions energy: -337.957 where: short stacking energy: -121.479 Base-Backbone interact. energy: 4.062 local terms energy: -107.513074 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -34.454 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.281119 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.005 local terms energy: -168.535728 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.625774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152337 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.067 local terms energy: -165.578356 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -580.338935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488517 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.004 local terms energy: -149.642760 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.568738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795117 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.002 local terms energy: -151.531905 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.098 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -576.481494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006704 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.006 local terms energy: -158.580074 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -573.179045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897409 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.005 local terms energy: -147.598710 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.048 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -572.993389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476746 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.004 local terms energy: -148.183581 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -51.749 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -494.820719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522329 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.583 local terms energy: -124.019433 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 5.702 (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: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -492.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326689 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.261 local terms energy: -139.291321 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -432.399237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.399237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.669552 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.712 local terms energy: -121.597116 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 8.270 (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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.162221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444528 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.001 local terms energy: -162.611928 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.374 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: 234 Temperature: 0.950000 Total energy: -605.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.332954 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.001 local terms energy: -165.790831 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.145 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -588.486873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.112114 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -156.933237 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -576.724640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826609 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.082 local terms energy: -146.534168 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.558902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943471 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.041 local terms energy: -152.753206 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.802 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -562.650339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.650339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.798698 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.015 local terms energy: -144.725933 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -568.279708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706970 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.241 local terms energy: -148.558798 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -496.711145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825938 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.745 local terms energy: -138.175391 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -489.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.368995 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.544 local terms energy: -126.850599 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -456.651460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957724 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.909 local terms energy: -123.518835 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 2.306 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -597.653235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198551 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.170 local terms energy: -163.137615 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.069182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360077 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.000 local terms energy: -162.688938 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.899 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861859 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.213 local terms energy: -166.976540 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.509 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.448844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071141 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.042 local terms energy: -153.672592 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -571.005205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256842 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -150.723651 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.661071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517362 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.108 local terms energy: -141.539379 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -50.324 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -558.144299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697968 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.004 local terms energy: -141.712184 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -502.079138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.646133 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -140.171 Base-Backbone interact. energy: 0.454 local terms energy: -121.836458 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -39.764 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -503.029282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.957021 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.296 local terms energy: -124.983794 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -464.105997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.504779 (E_RNA) where: Base-Base interactions energy: -351.587 where: short stacking energy: -127.417 Base-Backbone interact. energy: -1.030 local terms energy: -112.888428 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.299398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743222 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.341 local terms energy: -169.437555 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.489377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647971 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.157 local terms energy: -159.968832 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -592.154493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356445 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.674 local terms energy: -168.305841 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -587.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029029 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.286 local terms energy: -152.247859 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -570.126364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351871 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.006 local terms energy: -151.026062 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -562.297556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869396 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.041 local terms energy: -148.553545 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.263 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -560.580479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033988 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.015 local terms energy: -149.056406 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -49.654 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -474.057695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636450 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -128.775 Base-Backbone interact. energy: 1.402 local terms energy: -119.424417 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -509.902627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.902627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.516180 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.004 local terms energy: -137.552784 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -35.292 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -509.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496710 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.017 local terms energy: -145.806260 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.023050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432657 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.575 local terms energy: -166.103274 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.033001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356834 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -170.255446 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -594.337727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516065 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.000 local terms energy: -166.586465 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.377 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.187396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554554 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -154.042236 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.908 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -569.269766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095236 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.123 local terms energy: -150.642924 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -568.901879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288913 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.001 local terms energy: -144.332802 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -562.818395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451116 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.004 local terms energy: -149.150234 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -510.491228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159986 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.782 local terms energy: -132.928858 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -35.109 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -474.387269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250008 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.529 local terms energy: -124.128370 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 4.863 (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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -491.611856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077116 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.098 local terms energy: -125.060672 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.232347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.282596 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.197 local terms energy: -163.339390 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.905519 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.211 local terms energy: -163.976445 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.827 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.578066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823215 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.002 local terms energy: -154.061060 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -587.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165857 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.011 local terms energy: -154.931433 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -579.159039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805077 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.018 local terms energy: -153.540129 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -559.209085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496775 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.002 local terms energy: -140.326010 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.350 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -570.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380961 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -136.488904 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -482.702514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797521 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.322 local terms energy: -126.993614 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 2.095 (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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -506.508449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691224 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.291 local terms energy: -129.825767 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -476.715690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.418441 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.018 local terms energy: -121.279515 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -606.965942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.090681 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.434708 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -595.608579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634778 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.002 local terms energy: -164.470927 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -602.816753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077824 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.000 local terms energy: -169.457855 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.560 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -585.034464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063940 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.074287 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -578.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070445 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.041 local terms energy: -150.827922 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -569.367865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496715 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.176 local terms energy: -152.288830 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -547.721907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128084 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.216 local terms energy: -131.336354 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.538709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.538709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135642 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.173 local terms energy: -130.788414 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -496.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500958 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -131.870 Base-Backbone interact. energy: -1.720 local terms energy: -125.709470 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -484.099818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627555 (E_RNA) where: Base-Base interactions energy: -362.370 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.890 local terms energy: -122.367144 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 2.528 (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: 240 Temperature: 0.900000 Total energy: -604.254334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393197 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.002 local terms energy: -163.557151 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -51.358 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.828238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405944 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.769967 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -581.978270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143996 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.047 local terms energy: -150.033370 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -580.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893191 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.279 local terms energy: -154.028949 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.750 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: -579.842923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033083 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.867 local terms energy: -155.001187 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -582.325793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601942 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.005 local terms energy: -157.534215 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -540.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883685 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.005 local terms energy: -142.716811 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -538.130113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.841645 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.336 local terms energy: -123.467416 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -45.972 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -493.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305704 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -128.802 Base-Backbone interact. energy: 0.073 local terms energy: -128.607934 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -478.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.733834 (E_RNA) where: Base-Base interactions energy: -354.023 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.411 local terms energy: -127.299219 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 2.767 (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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -603.835777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079290 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -163.815888 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.196 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.543580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730214 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.122 local terms energy: -165.006509 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.892548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323852 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.043 local terms energy: -157.300291 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.364 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985303 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.002 local terms energy: -161.495280 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.987526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136793 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.239 local terms energy: -145.699333 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -49.162 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -577.987437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386087 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -161.820 Base-Backbone interact. energy: 2.119 local terms energy: -152.474406 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.660 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -546.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.148202 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.695 local terms energy: -149.158521 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -554.970720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658111 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.616 local terms energy: -138.995700 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -489.808879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.808879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058327 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -128.746 Base-Backbone interact. energy: -1.115 local terms energy: -126.639728 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -485.530327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.530327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.461678 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.226 local terms energy: -117.408247 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -9.194 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -599.918447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247158 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -163.018157 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -595.959989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372171 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.292 local terms energy: -161.782407 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.652 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -591.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569730 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.023 local terms energy: -157.292227 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.771 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -576.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228878 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.122 local terms energy: -150.264766 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -581.067931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476194 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.360 local terms energy: -152.794834 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -560.908943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558380 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.003 local terms energy: -145.536821 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.752 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -553.660492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870438 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.002 local terms energy: -135.761820 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -542.916573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077061 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.030 local terms energy: -146.278928 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -458.845630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.845630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571628 (E_RNA) where: Base-Base interactions energy: -346.375 where: short stacking energy: -130.792 Base-Backbone interact. energy: 0.422 local terms energy: -116.617969 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.126 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -479.126966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.126966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584901 (E_RNA) where: Base-Base interactions energy: -348.266 where: short stacking energy: -121.791 Base-Backbone interact. energy: -1.028 local terms energy: -132.290700 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.458 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229278 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.001 local terms energy: -167.394754 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.475619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970213 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.003 local terms energy: -163.264169 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.421525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613514 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.000 local terms energy: -158.899736 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -597.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.495757 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.123 local terms energy: -167.529221 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -575.886833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236226 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.002 local terms energy: -152.882030 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.082 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.220032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931040 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.002 local terms energy: -158.472282 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.222 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -559.200720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486686 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.003 local terms energy: -142.296971 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -548.941377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739885 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.128 local terms energy: -146.545020 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -46.793 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: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -488.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558065 (E_RNA) where: Base-Base interactions energy: -351.320 where: short stacking energy: -122.629 Base-Backbone interact. energy: 0.600 local terms energy: -139.838406 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -474.230692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.230692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.628193 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.065 local terms energy: -127.474819 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.325918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585197 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.807 local terms energy: -167.800373 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -592.321960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883234 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.042 local terms energy: -165.312798 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.021 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.778952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060030 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.758368 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -579.623959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811779 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.002 local terms energy: -149.402173 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -582.021881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412678 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.887427 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -567.799259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516865 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.607 local terms energy: -145.313301 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.966 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046189 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.002 local terms energy: -139.835375 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -546.292487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873862 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.161 local terms energy: -141.256868 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.581 (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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -504.634343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.634343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.773601 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -142.949 Base-Backbone interact. energy: 0.494 local terms energy: -127.499061 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -454.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.106285 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.426 local terms energy: -115.637255 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -600.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720838 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.467125 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.009 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -595.566177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762720 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.164 local terms energy: -159.729405 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.796162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055390 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.000 local terms energy: -160.891057 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -583.609589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771876 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.264083 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -581.551607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794866 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.008 local terms energy: -152.989760 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -561.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184186 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.124 local terms energy: -143.947221 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -552.803381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.803381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081080 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.015 local terms energy: -138.527980 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -548.939887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.569626 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -127.353337 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -481.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339011 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -127.426 Base-Backbone interact. energy: 2.923 local terms energy: -129.720546 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -430.848164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.848164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.211615 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -113.708 Base-Backbone interact. energy: 0.465 local terms energy: -108.351963 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466487 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -164.445329 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.915 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: 246 Temperature: 0.950000 Total energy: -589.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474781 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.294 local terms energy: -168.177375 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.667045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865700 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.605976 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -586.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842766 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.215 local terms energy: -153.798859 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.597 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320127 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.284879 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.589260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706486 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.004 local terms energy: -149.024012 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -558.525874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921340 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.285 local terms energy: -143.563932 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -542.975386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211469 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.578 local terms energy: -143.717627 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -468.392177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019203 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -121.602 Base-Backbone interact. energy: 0.335 local terms energy: -124.165415 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 3.627 (S_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: 246 Temperature: 1.350000 Total energy: -448.412041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.412041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.302792 (E_RNA) where: Base-Base interactions energy: -335.779 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.537 local terms energy: -112.986816 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -28.636 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -614.622058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.622058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856547 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.001 local terms energy: -170.226013 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.496 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -591.197505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.197505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495207 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.255 local terms energy: -167.739821 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -581.318255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561919 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -153.143961 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -581.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870094 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.159 local terms energy: -157.345841 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -51.835 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.799707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976755 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.575 local terms energy: -148.285744 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -562.707895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235024 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.001 local terms energy: -146.282439 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -561.034447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496049 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.148 local terms energy: -143.725127 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -559.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285064 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.254 local terms energy: -143.504757 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -493.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103019 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.221 local terms energy: -129.749804 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.223 (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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -428.324852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625433 (E_RNA) where: Base-Base interactions energy: -320.603 where: short stacking energy: -114.663 Base-Backbone interact. energy: 0.862 local terms energy: -116.883525 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654682 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.122 local terms energy: -166.002736 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.480102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668935 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.216 local terms energy: -161.185944 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -602.496703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853825 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.148 local terms energy: -165.130094 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.184 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -585.980610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115939 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.156 local terms energy: -157.794692 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.985830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166400 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.045 local terms energy: -146.798126 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.557 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -563.051629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249318 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.011 local terms energy: -147.540209 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -564.539556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834469 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.211 local terms energy: -143.866719 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -548.518564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724901 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.002 local terms energy: -126.833633 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -475.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945899 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -127.003 Base-Backbone interact. energy: 1.620 local terms energy: -120.067190 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -432.310385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.310385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549507 (E_RNA) where: Base-Base interactions energy: -322.868 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.507 local terms energy: -119.174571 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.852350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953726 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.322 local terms energy: -158.531271 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.441655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674318 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.045 local terms energy: -161.638198 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -588.090776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170546 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.002 local terms energy: -160.556791 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.457704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839973 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.280 local terms energy: -171.255331 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -574.899502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202981 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.818061 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.198 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -566.275049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476497 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.123 local terms energy: -138.722118 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.627964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054544 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.441 local terms energy: -141.629798 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -544.490247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.660992 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.177 local terms energy: -138.692444 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -493.937741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000299 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -129.956 Base-Backbone interact. energy: -1.281 local terms energy: -123.941673 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 3.063 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -469.547233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.547233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643832 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.031 local terms energy: -117.790420 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -605.093598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268702 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.044 local terms energy: -164.856243 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -604.596191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778588 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.629 local terms energy: -164.808749 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -600.404453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717643 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -164.393 Base-Backbone interact. energy: 0.292 local terms energy: -163.178531 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -582.709605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226418 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.122 local terms energy: -157.673089 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.097 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -569.450352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731849 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -137.372781 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -564.384475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781233 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.280 local terms energy: -143.565441 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -573.092441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432118 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.003 local terms energy: -149.895049 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.064 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -557.440902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241830 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.001 local terms energy: -154.001480 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -502.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543432 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -145.329 Base-Backbone interact. energy: 1.369 local terms energy: -130.520874 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -473.928907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.928907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.489012 (E_RNA) where: Base-Base interactions energy: -355.215 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.578 local terms energy: -121.695407 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.500662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970926 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.003 local terms energy: -166.242123 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.715 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905208 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.024 local terms energy: -162.525479 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.017955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183864 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.008 local terms energy: -155.084053 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.732149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179678 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.001 local terms energy: -162.882302 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.012 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -569.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623810 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.233027 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -577.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029864 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -149.978113 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.923 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -554.142132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.142132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514232 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.018 local terms energy: -133.212450 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -553.370502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689471 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.001 local terms energy: -144.350175 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -513.074029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101741 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.168 local terms energy: -143.609114 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -477.547613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.547613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.292944 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.536 local terms energy: -113.776907 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -600.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163126 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.248 local terms energy: -157.554799 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.517876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739544 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.005 local terms energy: -158.662153 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.860 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -582.705481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871067 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.132 local terms energy: -153.799397 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -582.983128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142024 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.046 local terms energy: -157.263434 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.749680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881184 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.001 local terms energy: -149.220821 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -562.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898369 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.241 local terms energy: -135.295885 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -50.755 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -568.656465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033191 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.178 local terms energy: -145.368509 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.437 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: 252 Temperature: 1.250000 Total energy: -553.149940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.149940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528303 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.611 local terms energy: -151.475360 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -501.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719157 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -139.122 Base-Backbone interact. energy: 0.522 local terms energy: -130.275163 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -493.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819091 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.065 local terms energy: -126.470787 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.763708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805853 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.001 local terms energy: -157.549373 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -586.642383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947688 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.042 local terms energy: -152.810097 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723374 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -157.783587 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.376 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327109 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.075 local terms energy: -172.105378 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -567.620043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920160 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.001 local terms energy: -148.452363 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.710 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: 253 Temperature: 1.150000 Total energy: -561.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072463 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.002 local terms energy: -144.581349 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -561.754154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096280 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.096 local terms energy: -137.534488 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -48.639 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -551.255549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594354 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.002 local terms energy: -147.726229 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -496.206121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.737689 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -141.496 Base-Backbone interact. energy: 1.691 local terms energy: -128.470130 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -475.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359885 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.956 local terms energy: -118.754120 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -595.965189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367014 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.003 local terms energy: -156.052343 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -598.466733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731262 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.007 local terms energy: -164.981887 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.570 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -585.945454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266675 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.009 local terms energy: -158.759832 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -588.719474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869607 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.008 local terms energy: -151.889511 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -48.968 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -571.250990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.645299 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.044 local terms energy: -147.964971 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.448 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: 254 Temperature: 1.150000 Total energy: -564.785601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223584 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.004 local terms energy: -147.604257 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.799 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -548.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541529 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.044 local terms energy: -137.320306 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -558.178517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.178517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730639 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.011 local terms energy: -144.307521 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -508.862337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.703989 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.491 local terms energy: -130.296450 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -456.046633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.046633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.588971 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -119.579 Base-Backbone interact. energy: 0.632 local terms energy: -121.228106 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.542 (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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -598.191267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.191267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531108 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.004 local terms energy: -160.722590 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -600.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971352 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.001 local terms energy: -160.939176 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -588.517112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742577 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.131 local terms energy: -159.461748 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -589.801485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984851 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.852466 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -562.658780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.798713 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.008 local terms energy: -146.051938 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -566.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858295 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.003 local terms energy: -152.614846 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -554.947238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.352181 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.001 local terms energy: -142.003285 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.591 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -510.683487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945008 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -139.763 Base-Backbone interact. energy: 0.082 local terms energy: -134.260231 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.681 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -540.501297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.024411 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.330 local terms energy: -144.148312 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -45.082 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -496.403362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717216 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.147 local terms energy: -140.782245 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -605.854618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033973 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -164.731672 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -599.702615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871503 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -166.938600 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.583099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854780 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.001 local terms energy: -164.633700 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -578.796898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506927 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.005 local terms energy: -156.133449 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -588.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952034 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.003 local terms energy: -163.672202 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.130 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -562.528439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930677 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.119 local terms energy: -145.371277 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.538 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -557.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896758 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.240 local terms energy: -153.327482 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -500.054956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.054956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049323 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -140.399 Base-Backbone interact. energy: 0.067 local terms energy: -129.670160 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.308 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -547.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904473 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.004 local terms energy: -140.186407 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.743 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -476.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686538 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -128.194 Base-Backbone interact. energy: 1.702 local terms energy: -123.066805 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -602.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920720 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.041 local terms energy: -167.489378 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.161323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.208638 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.003 local terms energy: -155.755825 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.580848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672391 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.042 local terms energy: -160.930173 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.988510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245639 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.015 local terms energy: -157.893585 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -575.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785720 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.003 local terms energy: -152.103915 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.132 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -572.026321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351871 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.296 local terms energy: -155.728045 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -563.333433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.095146 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.336 local terms energy: -146.962660 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.911 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.765402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924553 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.717 local terms energy: -133.304939 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -491.625380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688974 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.064 local terms energy: -125.456818 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -493.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244258 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.347 local terms energy: -122.283300 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -608.698627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.698627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860258 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.005 local terms energy: -167.467181 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.759769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878368 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -172.436256 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -594.296262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637994 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.162 local terms energy: -166.303397 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -53.435 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -598.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085997 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.126 local terms energy: -164.065252 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -573.143388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493195 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.525911 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -572.841902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617425 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.006 local terms energy: -157.708979 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -558.995523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489951 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.019 local terms energy: -156.652972 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.706 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -563.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117983 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.348687 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -496.734762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.734762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132917 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -127.320 Base-Backbone interact. energy: 0.331 local terms energy: -127.100795 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -482.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.354506 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -131.304 Base-Backbone interact. energy: 1.158 local terms energy: -121.941258 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -34.956 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.822240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.174725 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.002 local terms energy: -160.489258 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -51.212 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: 259 Temperature: 0.950000 Total energy: -591.721582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970571 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.692 local terms energy: -156.341106 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.003 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.716922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154583 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.010 local terms energy: -155.020360 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.224 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.844058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868147 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.587 local terms energy: -156.121176 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -584.616279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919687 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.123 local terms energy: -152.459422 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -566.863399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307878 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.643 local terms energy: -150.970978 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -50.475 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -566.590361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028652 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.168 local terms energy: -149.902930 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.058 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -537.461478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276015 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.489 local terms energy: -150.658498 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -504.616502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.302215 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -139.236 Base-Backbone interact. energy: 5.123 local terms energy: -130.730156 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.686 (S_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: 259 Temperature: 1.350000 Total energy: -501.987529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781317 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -137.174 Base-Backbone interact. energy: 2.181 local terms energy: -118.455042 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.329633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.494322 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.263 local terms energy: -164.766899 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.310626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.608533 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.041 local terms energy: -163.613783 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186091 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.001 local terms energy: -161.630514 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.734532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.135154 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.165 local terms energy: -163.547686 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.724 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -574.750165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308697 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.047720 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.221 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.243078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377686 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.859 local terms energy: -148.249620 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -553.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284565 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.084 local terms energy: -143.008545 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.757 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.605946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149857 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.000 local terms energy: -142.061813 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -488.346564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.346564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.753674 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -128.883 Base-Backbone interact. energy: 1.423 local terms energy: -123.071561 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -487.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290136 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.109 local terms energy: -129.270387 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 3.570 (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: 261 Temperature: 0.900000 Total energy: -603.114979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274740 (E_RNA) where: Base-Base interactions energy: -446.958 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.447 local terms energy: -155.869601 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.314 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -595.357314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121921 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.087 local terms energy: -165.249443 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.670 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -592.949222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310368 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.404 local terms energy: -157.599759 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.658488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877916 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.531663 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.188 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.071742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459965 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.001 local terms energy: -155.449549 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.174 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.330379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896881 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.163 local terms energy: -150.581587 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.547 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -558.458739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754049 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.004 local terms energy: -142.028343 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.174523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432235 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.004 local terms energy: -146.512877 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.295 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -503.855743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.358646 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -135.603 Base-Backbone interact. energy: 1.337 local terms energy: -130.228477 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -40.505 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: 261 Temperature: 1.350000 Total energy: -478.633781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511235 (E_RNA) where: Base-Base interactions energy: -358.317 where: short stacking energy: -128.473 Base-Backbone interact. energy: 0.234 local terms energy: -122.427807 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.937846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893957 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.002 local terms energy: -167.494993 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.486087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648452 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.123 local terms energy: -172.934296 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.718737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954564 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.632 local terms energy: -158.417641 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.124655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408607 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.576 local terms energy: -161.053410 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.191 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -569.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731089 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.414 local terms energy: -160.932682 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -566.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877374 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.047 local terms energy: -148.038982 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -562.870121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448664 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.281 local terms energy: -140.590619 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -556.865201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086444 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.006 local terms energy: -146.850557 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -482.839957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048343 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -136.059 Base-Backbone interact. energy: 0.617 local terms energy: -123.567414 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.857 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -479.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.177399 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.463 local terms energy: -133.285417 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.740132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823654 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.003 local terms energy: -158.533568 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.952 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: 263 Temperature: 0.950000 Total energy: -598.761347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955653 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.004 local terms energy: -157.965836 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021581 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.001 local terms energy: -165.287326 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -584.676511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909957 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.001 local terms energy: -153.997125 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.365068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152216 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.165 local terms energy: -142.045305 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.787 (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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -565.726311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976743 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.000 local terms energy: -145.519252 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328033 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.002 local terms energy: -143.036385 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.067 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -549.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554410 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.134 local terms energy: -131.801944 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -486.901214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242954 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.399 local terms energy: -115.000815 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 3.342 (S_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: 263 Temperature: 1.350000 Total energy: -460.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.242300 (E_RNA) where: Base-Base interactions energy: -348.172 where: short stacking energy: -126.459 Base-Backbone interact. energy: 0.688 local terms energy: -114.757671 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -612.455792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513043 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -168.743605 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.542250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114382 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.042 local terms energy: -166.745985 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.226823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352643 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.002 local terms energy: -153.387388 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -587.331907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464905 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.003 local terms energy: -153.950786 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -578.841058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338993 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.000 local terms energy: -151.913938 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -569.475705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168451 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.274 local terms energy: -150.942624 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -571.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099765 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.177 local terms energy: -153.636543 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.070 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -556.186421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292743 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.123 local terms energy: -148.829428 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -526.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417531 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.007 local terms energy: -133.183694 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -46.159 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142559 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.226 local terms energy: -128.952380 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -599.227313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582502 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -160.502623 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.919288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147372 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.005 local terms energy: -156.342399 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -588.960229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309162 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.211 local terms energy: -167.321077 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -587.964127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.964127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324703 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.004 local terms energy: -158.781476 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.745692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139312 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.005 local terms energy: -154.961760 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.040 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -559.817067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551898 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.002 local terms energy: -144.672970 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.639 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -564.552486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016852 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.024 local terms energy: -143.298428 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.125992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256865 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.160 local terms energy: -133.733017 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -555.716706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147749 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.281 local terms energy: -134.891122 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -468.746582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.746582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513203 (E_RNA) where: Base-Base interactions energy: -340.116 where: short stacking energy: -116.386 Base-Backbone interact. energy: 0.142 local terms energy: -132.539386 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 3.767 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502346 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.003 local terms energy: -163.102134 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -602.911525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279474 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.042 local terms energy: -163.639147 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -587.897229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146670 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.212 local terms energy: -156.868273 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -586.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667486 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.000 local terms energy: -158.870462 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -581.042655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521894 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.015 local terms energy: -155.973603 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -555.604510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139520 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.035 local terms energy: -145.567578 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -560.050651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.183775 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.003 local terms energy: -148.120550 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -554.949632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186167 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.340 local terms energy: -130.436472 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -515.393148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457340 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.006 local terms energy: -132.838709 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -43.375 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -485.786425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.367393 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.596 local terms energy: -124.861876 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -603.340426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389795 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.003 local terms energy: -163.839362 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -593.805256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978166 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.094485 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -47.334 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238705 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.003 local terms energy: -160.772108 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -582.174534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539414 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.575 local terms energy: -156.513063 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.273 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -584.314127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758177 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.000 local terms energy: -162.965412 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -562.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038218 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.001 local terms energy: -144.346526 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.649 (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: 267 Temperature: 1.200000 Total energy: -542.708916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195430 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.531 local terms energy: -138.568024 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -565.551868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709302 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.002 local terms energy: -149.974225 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -543.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226426 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.575 local terms energy: -135.718805 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -11.773 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -477.543711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.543711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.967065 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -122.335 Base-Backbone interact. energy: 1.728 local terms energy: -123.191704 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -600.978216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126091 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.125 local terms energy: -165.894964 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.444681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544013 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.582799 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911194 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.002 local terms energy: -160.594873 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.865600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006919 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.042 local terms energy: -154.523547 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -565.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105455 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.241 local terms energy: -139.206101 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -571.901216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477761 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.100688 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.760360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122048 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.001 local terms energy: -153.866538 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -535.658871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832345 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.039 local terms energy: -129.920245 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -547.235514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533767 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.006 local terms energy: -142.892562 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.324 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -491.128713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.128713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.977332 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -136.977 Base-Backbone interact. energy: 3.331 local terms energy: -130.423881 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 6.849 (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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260597 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.744272 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -590.719666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860279 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -155.583266 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.003086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140624 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.200 local terms energy: -155.114479 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443605 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.575 local terms energy: -161.524051 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -578.186428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460701 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.268706 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.374129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673288 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.002 local terms energy: -158.507288 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -555.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445385 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.557 local terms energy: -143.522836 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -555.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156056 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.005 local terms energy: -149.579651 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -545.754250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335165 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.005 local terms energy: -146.728243 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -480.127432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.310832 (E_RNA) where: Base-Base interactions energy: -346.808 where: short stacking energy: -127.987 Base-Backbone interact. energy: 3.064 local terms energy: -139.566418 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.977179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.318961 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.290 local terms energy: -170.263699 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.909 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: 270 Temperature: 0.950000 Total energy: -595.365147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618142 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.575 local terms energy: -163.079565 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -586.973419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198575 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.297 local terms energy: -158.297536 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -583.945406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066578 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.813 local terms energy: -151.146964 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -574.110048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317471 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.015 local terms energy: -149.419594 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.861115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215388 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.002 local terms energy: -157.462596 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -568.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740001 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.163 local terms energy: -148.521227 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -48.988 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -556.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021701 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.044 local terms energy: -144.271317 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -556.998146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.439414 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.001 local terms energy: -132.599255 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -50.320 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -479.911033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827010 (E_RNA) where: Base-Base interactions energy: -359.808 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.284 local terms energy: -125.735173 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.314 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118719 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.936959 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -602.448986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563457 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.000 local terms energy: -166.802257 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -588.746772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270746 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.041 local terms energy: -159.362038 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -52.269 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -591.771812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476104 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -163.062155 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -588.649592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194413 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.576 local terms energy: -149.608797 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.545 (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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.200013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687294 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.003 local terms energy: -154.085272 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -51.276 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -554.814198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065731 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.194 local terms energy: -136.468287 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -549.149424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657262 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -137.441573 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094572 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.288 local terms energy: -146.352354 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -46.062 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -476.073100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.803658 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -123.327 Base-Backbone interact. energy: 0.696 local terms energy: -128.386609 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.635652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836201 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.042 local terms energy: -168.831994 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -589.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469742 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.003 local terms energy: -154.407772 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.794594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325201 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.007 local terms energy: -163.211905 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -583.553324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655915 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.002 local terms energy: -143.043062 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.103 (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: 272 Temperature: 1.100000 Total energy: -585.036550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399323 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.000 local terms energy: -153.990188 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -568.933675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817625 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.173 local terms energy: -152.826829 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.177118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231720 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.468 local terms energy: -155.181956 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -554.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500580 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.020 local terms energy: -142.249941 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -560.585973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982787 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.042 local terms energy: -147.896404 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -453.313536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.313536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.415042 (E_RNA) where: Base-Base interactions energy: -344.863 where: short stacking energy: -129.920 Base-Backbone interact. energy: -1.267 local terms energy: -110.285268 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.783750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971832 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.279 local terms energy: -169.189669 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.940 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -591.464198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628191 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.963391 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -588.709669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.883330 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.212 local terms energy: -154.171325 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -570.088978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285477 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.007 local terms energy: -149.604344 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.135429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883487 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.001 local terms energy: -149.436313 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -584.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755886 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.166 local terms energy: -158.592566 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -560.093216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291516 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.000 local terms energy: -148.389939 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -559.950368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.271385 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.003 local terms energy: -146.500216 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -539.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806311 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.001 local terms energy: -135.203137 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -478.363376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.363376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948015 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -125.950 Base-Backbone interact. energy: 0.755 local terms energy: -130.822955 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -607.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973127 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.002 local terms energy: -168.236879 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -606.605537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880234 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.000 local terms energy: -168.681959 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -51.332 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.525264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574958 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.001 local terms energy: -154.019399 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -582.395741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544013 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.060 local terms energy: -157.887644 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -562.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644033 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.026 local terms energy: -148.155041 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.569 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -559.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290107 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.013 local terms energy: -140.918152 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -561.477848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984088 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.000 local terms energy: -150.443187 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.494 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -557.992273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608367 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.008 local terms energy: -146.409491 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -46.998 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -500.281174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.281174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881849 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.401 local terms energy: -126.374219 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -41.156 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -531.166129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.166129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541942 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.295 local terms energy: -132.958321 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.011 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -608.579155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732769 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.001 local terms energy: -169.534564 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -602.235311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655432 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.010 local terms energy: -163.190409 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -51.305 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960074 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.167 local terms energy: -168.630091 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.277085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447540 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.001 local terms energy: -157.402025 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -569.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299351 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.028 local terms energy: -157.291640 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.293 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -567.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754414 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.042 local terms energy: -153.410872 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -561.881554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259413 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.633 local terms energy: -144.068857 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -557.106666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508389 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.037 local terms energy: -148.820974 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -485.613025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498442 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.252 local terms energy: -127.589477 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. 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: -522.818238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.818238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999396 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.221 local terms energy: -121.313608 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -46.129 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.502586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.709582 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.001 local terms energy: -168.139912 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.751 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.052283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213875 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.239 local terms energy: -162.380238 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.130436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605809 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.122 local terms energy: -158.644165 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623603 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.279166 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -579.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566090 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.948 local terms energy: -145.961298 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -50.287 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: 276 Temperature: 1.150000 Total energy: -566.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410155 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.281 local terms energy: -147.249542 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -567.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356569 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.002 local terms energy: -148.388930 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -543.745298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152022 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.915 local terms energy: -147.373333 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -533.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914266 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.004 local terms energy: -136.212274 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -478.695357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.695357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869342 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.369 local terms energy: -115.984985 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. 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: -605.074307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298869 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.323 local terms energy: -165.931745 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.448 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -604.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685419 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.007 local terms energy: -166.309828 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.694 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.482218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824410 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.631 local terms energy: -162.788552 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -52.541 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -592.963787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240798 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.000 local terms energy: -161.707283 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.111 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.346510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778010 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.002 local terms energy: -143.264775 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -562.438666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440282 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.164 local terms energy: -153.408254 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.808 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.258939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371953 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.817 local terms energy: -143.708008 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.309 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -557.455698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090929 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.046 local terms energy: -145.046016 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -515.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442588 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.026 local terms energy: -135.998122 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 2.098 (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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -484.005315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.286361 (E_RNA) where: Base-Base interactions energy: -370.237 where: short stacking energy: -134.547 Base-Backbone interact. energy: 2.831 local terms energy: -117.880457 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -35.497 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.145318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.403497 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.210 local terms energy: -170.506190 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.274 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: 278 Temperature: 0.950000 Total energy: -607.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192666 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -168.088747 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -586.307318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634522 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -161.280043 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -581.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649653 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.005 local terms energy: -157.675338 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -572.401695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636256 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.696 local terms energy: -147.606577 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.235 (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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.317250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776550 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.162405 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -557.642831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844129 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.807680 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.340784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866815 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.166 local terms energy: -147.825830 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -489.446325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.446325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143399 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -134.373 Base-Backbone interact. energy: 1.535 local terms energy: -120.282326 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.286 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -516.145997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902100 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.314 local terms energy: -130.008922 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.588228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.588228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796159 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.272603 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.788 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.890583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115403 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.288 local terms energy: -167.412644 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.555301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245025 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.046 local terms energy: -162.287571 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.470462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557801 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.002 local terms energy: -158.144019 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -567.048546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155177 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.003 local terms energy: -150.041685 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -567.847385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439724 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.001 local terms energy: -154.264348 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.794 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.260633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427055 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.003 local terms energy: -146.185205 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -503.145366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.145366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584594 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.683 local terms energy: -127.076983 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 1.439 (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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -551.226847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370716 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -151.204 Base-Backbone interact. energy: -1.164 local terms energy: -149.033361 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -47.762 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: 279 Temperature: 1.350000 Total energy: -513.462464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.462464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635647 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.003 local terms energy: -138.815790 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -604.165482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588168 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.002 local terms energy: -172.350984 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.110575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440203 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.002 local terms energy: -156.601772 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -595.400934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699187 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.233121 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.114 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132163 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -160.363 Base-Backbone interact. energy: 2.187 local terms energy: -156.534829 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -590.024138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884649 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.550070 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -48.977 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -559.984835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108443 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -154.240 Base-Backbone interact. energy: 0.951 local terms energy: -140.683644 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -527.591994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531319 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -137.177 Base-Backbone interact. energy: -1.040 local terms energy: -144.914670 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.821 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -564.089715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302553 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.006 local terms energy: -148.484021 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -546.248156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392997 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.108715 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -532.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574550 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.093 local terms energy: -127.349769 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -46.034 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.578656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888763 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.004 local terms energy: -165.356576 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.875 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -598.020075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682883 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.006 local terms energy: -163.507673 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.474446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723366 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.587 local terms energy: -158.971633 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -589.660925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959879 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.002 local terms energy: -159.436385 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.663 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: 281 Temperature: 1.100000 Total energy: -570.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556815 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -134.441675 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -568.775790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992136 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -164.666 Base-Backbone interact. energy: 0.479 local terms energy: -146.191811 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -524.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538009 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.511 local terms energy: -135.732109 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -556.904559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606087 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.436823 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -563.584867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407274 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.128 local terms energy: -157.912203 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.057 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -530.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272497 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.010 local terms energy: -119.884304 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -44.328 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.862207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.862207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046732 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.921754 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -610.076597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345661 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.000 local terms energy: -174.002587 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -592.925678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144397 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.252 local terms energy: -152.559689 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -585.335594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.335594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521554 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -163.180 Base-Backbone interact. energy: 0.534 local terms energy: -153.995603 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -568.165705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520207 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.415 local terms energy: -153.702743 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -50.445 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -560.197818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515863 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.158 local terms energy: -144.013407 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -555.728661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025132 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -160.664 Base-Backbone interact. energy: -1.203 local terms energy: -148.570718 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -513.070044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357332 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.095 local terms energy: -128.886793 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -530.200004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104477 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.012 local terms energy: -126.749662 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -47.912 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -538.054896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436531 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.009 local terms energy: -142.181386 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.847 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -609.819758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978902 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.289 local terms energy: -164.622770 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -589.881127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.881127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435333 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -168.501503 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.039 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -606.505987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.505987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.538777 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -161.415651 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.868 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -583.931770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083906 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.001 local terms energy: -153.046368 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.926002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068708 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.000 local terms energy: -153.256006 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -570.660633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935356 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.000 local terms energy: -150.661526 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -555.968036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540402 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.002 local terms energy: -153.752801 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -534.806676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922154 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.002 local terms energy: -135.132993 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -483.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387055 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -134.472 Base-Backbone interact. energy: 1.533 local terms energy: -120.925665 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.960 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -548.642628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415181 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.021 local terms energy: -142.368823 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -47.448 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.204246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782145 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.240 local terms energy: -165.420432 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.382 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -588.821435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.821435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045820 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.008 local terms energy: -161.663038 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.005634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457041 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.006 local terms energy: -161.067455 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -578.392346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457689 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.001 local terms energy: -144.642997 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.106326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180458 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.243 local terms energy: -154.161827 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.705707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259799 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -154.479222 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -558.727653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856098 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.043 local terms energy: -145.507961 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -547.351256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955328 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.062 local terms energy: -138.050430 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -542.377235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.377235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966594 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.002 local terms energy: -147.181508 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -496.712240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880760 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.343 local terms energy: -123.270592 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -602.286203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513501 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.000 local terms energy: -162.680834 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.614 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: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -593.051164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.255201 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.299184 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.196 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -587.473483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763460 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.209395 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.395 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: 285 Temperature: 1.050000 Total energy: -580.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949188 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.003 local terms energy: -152.691991 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -568.956993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175921 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.239 local terms energy: -142.966983 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -560.226744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781984 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.329 local terms energy: -142.631310 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -560.205667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405242 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.005 local terms energy: -141.215785 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -543.639021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108210 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.126 local terms energy: -147.774842 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.220 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: 285 Temperature: 1.300000 Total energy: -539.608360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553079 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.488 local terms energy: -134.290725 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -491.294075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.294075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273467 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -138.207 Base-Backbone interact. energy: 0.635 local terms energy: -122.179812 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -6.268 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 1.979 (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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -599.714642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000027 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.048 local terms energy: -159.571319 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.324850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729803 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.082 local terms energy: -161.532344 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.041 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.711663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175244 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.207401 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -577.467244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348850 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.076 local terms energy: -146.066172 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -569.515516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146720 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.009 local terms energy: -148.571491 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -569.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712672 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.122 local terms energy: -157.186802 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -558.995799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368540 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.000 local terms energy: -136.602608 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -547.600398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852666 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.014 local terms energy: -140.672679 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -525.610719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656652 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -151.984 Base-Backbone interact. energy: 1.979 local terms energy: -138.555142 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -467.185414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.185414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.188225 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.072 local terms energy: -120.950979 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.782787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911177 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.041 local terms energy: -165.775198 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885892 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.005 local terms energy: -168.632210 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318634 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.001 local terms energy: -159.804909 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.856087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107974 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.289 local terms energy: -148.531626 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -580.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494253 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.127 local terms energy: -154.335375 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.276510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723811 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.122 local terms energy: -151.341510 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709021 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -137.557094 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.148 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -557.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923133 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.002 local terms energy: -146.884362 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -526.279884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.879928 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.004 local terms energy: -125.088169 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -478.308936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.308936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975713 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -127.932 Base-Backbone interact. energy: -1.028 local terms energy: -127.909428 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.667 (S_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: 288 Temperature: 0.900000 Total energy: -607.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312722 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.749 local terms energy: -168.559640 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.555 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: 288 Temperature: 0.950000 Total energy: -594.322374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772960 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.000 local terms energy: -166.308076 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -583.844094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963135 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -150.556799 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.367 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865538 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.001 local terms energy: -159.348900 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -590.426112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500995 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.124 local terms energy: -151.743310 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -559.975864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300509 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.046 local terms energy: -145.555746 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.904861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401416 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -155.502 Base-Backbone interact. energy: 0.719 local terms energy: -155.913790 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -559.984961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852813 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.611 local terms energy: -152.552463 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -485.440959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.440959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663035 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.803 local terms energy: -124.545612 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -517.705804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249062 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.601 local terms energy: -121.316502 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -602.544263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.544263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695619 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.175 local terms energy: -156.998597 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.800 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: 289 Temperature: 0.950000 Total energy: -605.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650422 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.737584 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.435 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -589.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395658 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.156 local terms energy: -162.104683 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900822 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.002 local terms energy: -160.038168 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -50.795 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -575.593698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668699 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.293 local terms energy: -153.971422 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.075 (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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648869 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.000 local terms energy: -159.909356 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -566.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409138 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.124 local terms energy: -144.643120 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -46.361 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -517.948021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165823 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.763 local terms energy: -136.524761 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 1.218 (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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -542.753474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.753474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218197 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.005 local terms energy: -136.099287 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -526.770808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.770808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392194 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.579 local terms energy: -137.378532 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.941895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.941895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318015 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.003 local terms energy: -168.320656 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.388116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638326 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.811001 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.833196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025455 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.005 local terms energy: -159.034462 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206374 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.293 local terms energy: -153.405062 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.875 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -581.565345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939911 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.002 local terms energy: -165.570722 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.326 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: 290 Temperature: 1.150000 Total energy: -562.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158400 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.169 local terms energy: -140.375687 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662601 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.000 local terms energy: -159.618609 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -498.467126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.467126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145122 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.225 local terms energy: -132.045985 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -520.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893288 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.013 local terms energy: -134.277021 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -515.670930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.439216 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.126 local terms energy: -135.543354 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.733778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829799 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.041 local terms energy: -164.670600 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.525252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795233 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.085 local terms energy: -169.239215 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.538 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -588.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290978 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.031 local terms energy: -162.292964 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199528 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.001 local terms energy: -162.739835 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -577.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266763 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.002 local terms energy: -148.711135 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.374 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.429212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900684 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.005 local terms energy: -152.943528 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.064 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -564.631086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913340 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.006 local terms energy: -156.672129 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -542.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028371 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.254 local terms energy: -136.550292 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -489.982985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389532 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -135.803 Base-Backbone interact. energy: -0.578 local terms energy: -126.933254 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -497.859488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279628 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -129.916 Base-Backbone interact. energy: 3.045 local terms energy: -139.916302 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -38.294 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -604.102118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397562 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.394 local terms energy: -159.517939 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -596.586199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922790 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.305 local terms energy: -163.107661 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.937789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130731 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.290 local terms energy: -158.899460 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.231 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.035065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553704 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.412 local terms energy: -156.034524 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.819 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -565.420938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731013 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.002 local terms energy: -150.290251 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.120725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432519 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.001 local terms energy: -150.864144 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -552.818935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.246809 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.038 local terms energy: -140.286092 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481849 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.000 local terms energy: -143.797497 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -505.771559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338471 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -138.581 Base-Backbone interact. energy: 4.174 local terms energy: -128.377981 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -493.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407892 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -131.415 Base-Backbone interact. energy: 0.880 local terms energy: -135.020408 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.257364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887225 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.002 local terms energy: -168.752562 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.887 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -595.006815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119040 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.011 local terms energy: -166.998485 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.867 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: 293 Temperature: 1.000000 Total energy: -593.762463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.893953 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -166.736536 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.927 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.269374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684434 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.003 local terms energy: -160.535416 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.250 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -583.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471257 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.003 local terms energy: -155.649630 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -556.527522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033293 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.156 local terms energy: -151.634070 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -567.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108399 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.016 local terms energy: -148.165670 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -49.654 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -541.942027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319103 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.019 local terms energy: -134.712796 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -47.909 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -501.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431605 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -139.266 Base-Backbone interact. energy: 0.149 local terms energy: -116.177116 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -477.258710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.258710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.412107 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.689 local terms energy: -113.813845 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -616.770437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954387 (E_RNA) where: Base-Base interactions energy: -445.098 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.000 local terms energy: -171.856327 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.674 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443560 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.238 local terms energy: -156.925201 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -584.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462524 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.726934 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -584.339225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792510 (E_RNA) where: Base-Base interactions energy: -426.045 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.002 local terms energy: -158.746184 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -557.613804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794146 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.317 local terms energy: -140.300114 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406377 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -153.069997 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -564.906126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160237 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.001 local terms energy: -147.049662 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -48.246 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -540.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674257 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.144 local terms energy: -136.100025 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -504.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678442 (E_RNA) where: Base-Base interactions energy: -379.650 where: short stacking energy: -137.985 Base-Backbone interact. energy: 0.400 local terms energy: -129.428175 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -485.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267128 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.011 local terms energy: -114.542893 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -39.923 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.858514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.858514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003698 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.004 local terms energy: -169.874071 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -587.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718188 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.653983 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.983 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -594.068125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187766 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.469 local terms energy: -161.967056 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.034 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -581.418255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698563 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.281 local terms energy: -144.897559 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -565.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919210 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.002 local terms energy: -142.166979 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -571.192740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423339 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.238 local terms energy: -150.553773 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -568.179783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570518 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.003 local terms energy: -155.920139 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -509.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165479 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.266 local terms energy: -123.979421 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.208 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: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -540.241786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842105 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.310 local terms energy: -133.373372 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -45.053 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -490.251431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.251431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.700059 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -132.011 Base-Backbone interact. energy: 1.064 local terms energy: -125.189309 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -40.527 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -601.486887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812078 (E_RNA) where: Base-Base interactions energy: -436.366 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -165.445730 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -588.296272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486436 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.280 local terms energy: -152.854498 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.828 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.941360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349008 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.001 local terms energy: -154.664704 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.055 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: 296 Temperature: 1.050000 Total energy: -583.999749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606304 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.842143 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.342291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476382 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.000 local terms energy: -160.463185 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -548.366013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.366013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.482059 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.002 local terms energy: -147.396109 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 1.116 (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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -573.788125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215359 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.004 local terms energy: -147.199710 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -510.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.628820 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.370 local terms energy: -129.743828 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.120 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -492.765704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631539 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -134.834 Base-Backbone interact. energy: 1.378 local terms energy: -132.695394 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -531.319362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760682 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.016 local terms energy: -134.941733 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -605.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.718481 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.005 local terms energy: -159.061004 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.952 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -593.954981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978006 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.008 local terms energy: -158.174276 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -588.470861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.470861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732801 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.000 local terms energy: -163.732496 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.088794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305157 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.042 local terms energy: -154.392187 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -50.710 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: 297 Temperature: 1.100000 Total energy: -574.997234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640771 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -162.101 Base-Backbone interact. energy: 4.706 local terms energy: -156.437615 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -574.880591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225877 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.575 local terms energy: -157.421161 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -560.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108454 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.001 local terms energy: -144.080254 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -514.414543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804812 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.033 local terms energy: -132.091886 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -495.263240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.104281 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -129.029 Base-Backbone interact. energy: 0.652 local terms energy: -131.063924 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -542.550821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442568 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.253 local terms energy: -134.466410 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.148416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538584 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.164 local terms energy: -161.530131 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.089992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353584 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.831 local terms energy: -156.416244 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.135035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548812 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.002 local terms energy: -155.987141 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.115183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.115183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211652 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -150.742138 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -575.152239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026701 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.965 Base-Backbone interact. energy: 0.868 local terms energy: -146.366111 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -45.876 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -571.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354298 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.198 local terms energy: -142.037087 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -50.132 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -549.682059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233301 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.020 local terms energy: -146.222876 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -504.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.945449 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.025 local terms energy: -111.335425 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -41.984 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -550.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348165 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -131.777754 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -485.582960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.582960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140295 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -126.202 Base-Backbone interact. energy: -1.232 local terms energy: -123.309814 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.557 (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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -600.003636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288761 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.167 local terms energy: -168.483732 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -598.776064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960325 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.166 local terms energy: -155.866592 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -48.880 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.898267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184242 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.007 local terms energy: -156.414811 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -579.643800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062617 (E_RNA) where: Base-Base interactions energy: -430.268 where: short stacking energy: -164.221 Base-Backbone interact. energy: 0.387 local terms energy: -150.181042 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.536463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904823 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.320029 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -560.701194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260493 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.002 local terms energy: -150.374665 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -559.632425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805874 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.049 local terms energy: -139.806165 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.339592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529713 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.219 local terms energy: -142.635773 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -517.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.761518 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.074 local terms energy: -137.063710 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -40.029 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -479.947623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.947623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.505136 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -137.226 Base-Backbone interact. energy: 0.004 local terms energy: -123.848035 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703153 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.322 local terms energy: -165.207158 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.430746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559264 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.003 local terms energy: -159.897410 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -586.216026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501657 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.022 local terms energy: -152.629226 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.357420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504268 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.134 local terms energy: -152.079332 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -572.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745522 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.055 local terms energy: -154.235528 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -563.010278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196464 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.001 local terms energy: -144.045426 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -47.588 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755625 (E_RNA) where: Base-Base interactions energy: -417.795 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.002 local terms energy: -140.958496 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -548.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497011 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.213 local terms energy: -139.117715 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.641 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -497.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007160 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -142.569 Base-Backbone interact. energy: 1.387 local terms energy: -113.529570 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -497.105170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779438 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.143 local terms energy: -130.931900 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -609.904403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969724 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.577 local terms energy: -161.567244 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.653592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539639 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.008 local terms energy: -157.522688 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.049 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -583.037844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416581 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.033 local terms energy: -157.962561 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.432446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701933 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.013 local terms energy: -150.733912 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.211364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080101 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.042 local terms energy: -152.236401 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -564.116236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426175 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.002 local terms energy: -140.560435 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -563.026471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292182 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.156 local terms energy: -153.820103 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -551.791722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341971 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.005 local terms energy: -136.211791 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.032703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.032703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726460 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.234 local terms energy: -113.440171 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 4.694 (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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.485277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.051689 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -128.675 Base-Backbone interact. energy: -1.215 local terms energy: -129.239547 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. 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: -600.333482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999422 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.299 local terms energy: -172.557626 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.891 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -598.222284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550238 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.282 local terms energy: -172.372586 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.792 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.966430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023808 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.041 local terms energy: -156.138795 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -580.483387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628520 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -160.177 Base-Backbone interact. energy: 0.738 local terms energy: -149.390936 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -566.961850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329663 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.206 local terms energy: -156.492882 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845134 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.013 local terms energy: -149.151006 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -547.207645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389373 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.262 local terms energy: -147.727795 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 5.182 (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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -564.355772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.596476 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -147.586376 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.695 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -489.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732688 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -132.313 Base-Backbone interact. energy: 0.594 local terms energy: -133.405414 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -469.646097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.646097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.826441 (E_RNA) where: Base-Base interactions energy: -351.834 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.611 local terms energy: -123.381695 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.124662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690955 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.582 local terms energy: -167.109342 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929805 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.002 local terms energy: -165.561166 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.897 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -581.724116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500130 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -154.450363 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.990324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081819 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.002 local terms energy: -151.149769 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543095 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.147 local terms energy: -147.944720 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -570.010679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406755 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.124 local terms energy: -145.904205 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.598 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -546.738830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894435 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.243 local terms energy: -140.426686 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -560.109715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.109715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.666912 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.002 local terms energy: -144.511344 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -481.510760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.510760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222803 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.012 local terms energy: -98.315066 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -465.163326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.450172 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -127.992 Base-Backbone interact. energy: -1.458 local terms energy: -124.738017 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 2.287 (S_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: 304 Temperature: 0.900000 Total energy: -606.633373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800952 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.017 local terms energy: -167.607616 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.756 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: 304 Temperature: 0.950000 Total energy: -595.036029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287161 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.002 local terms energy: -158.039952 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -587.009762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256692 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.081 local terms energy: -155.257542 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -573.650687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107503 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.001 local terms energy: -156.440503 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.505 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -570.641540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904606 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -144.675683 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -562.042038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517497 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.001 local terms energy: -154.210588 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -549.504665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170988 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.004 local terms energy: -137.988664 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -47.093 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -555.884416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695383 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.579 local terms energy: -139.774720 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -515.644049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.323009 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -136.488 Base-Backbone interact. energy: 1.225 local terms energy: -141.130063 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -499.022908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438367 (E_RNA) where: Base-Base interactions energy: -379.613 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.047 local terms energy: -119.777656 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.132 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.604869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799321 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.005 local terms energy: -171.831672 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.170347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266855 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.045 local terms energy: -165.585261 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.135357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634536 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.002 local terms energy: -155.194937 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.712238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207188 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.000 local terms energy: -158.440253 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -557.357427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596901 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.071 local terms energy: -137.296948 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.701596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850657 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -146.368178 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.149 (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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -555.870500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367471 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.597 local terms energy: -142.772919 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -549.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836606 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.243 local terms energy: -151.164901 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -490.084681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.084681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.642315 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.526 local terms energy: -121.499623 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 2.558 (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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -493.908583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425311 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -134.278 Base-Backbone interact. energy: 0.794 local terms energy: -127.116856 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -41.534 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -612.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.514162 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.239 local terms energy: -175.970032 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -586.308183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564275 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.281 local terms energy: -150.962771 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575213 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.030 local terms energy: -171.262295 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.031720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169215 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.000 local terms energy: -155.990335 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -568.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908695 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.003 local terms energy: -145.407771 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -563.595692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055775 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.042 local terms energy: -148.452566 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -577.171746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421482 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.252130 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -538.776589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722140 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.002 local terms energy: -133.162107 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -44.883 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -492.286691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.286691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.793463 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.404 local terms energy: -122.915629 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -475.982212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699637 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.168 local terms energy: -108.993175 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314594 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.001 local terms energy: -169.810540 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.721 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -588.894767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929200 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.010 local terms energy: -160.541821 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -580.584545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725407 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -163.571 Base-Backbone interact. energy: 0.591 local terms energy: -157.389762 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -580.035326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322901 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -154.884234 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.902 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881058 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.042 local terms energy: -161.589724 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.120 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -560.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360503 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.007 local terms energy: -136.253379 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.338 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -550.444711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785665 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.001 local terms energy: -139.302349 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -45.997 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -539.830645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446028 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.016 local terms energy: -131.088570 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -505.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562581 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.137 local terms energy: -132.640545 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -479.693122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.693122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.938529 (E_RNA) where: Base-Base interactions energy: -366.077 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.260 local terms energy: -118.601727 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 5.245 (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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.444592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.444592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.842124 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.576 local terms energy: -166.666920 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -589.316615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566689 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -153.345382 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.741827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123468 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.005 local terms energy: -152.872105 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.210816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.473511 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.362 local terms energy: -152.542313 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -574.430813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992731 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.239 local terms energy: -149.241565 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -568.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212827 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.001 local terms energy: -149.555906 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -545.917305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351067 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.629 local terms energy: -137.812974 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492256 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.002 local terms energy: -151.762699 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -505.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346768 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -137.536 Base-Backbone interact. energy: 1.701 local terms energy: -131.780452 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.062174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.062174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444263 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.303 local terms energy: -125.074506 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 3.382 (S_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: 309 Temperature: 0.900000 Total energy: -614.447419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622228 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.000 local terms energy: -169.850316 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -597.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569828 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.008 local terms energy: -168.951088 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222564 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.001 local terms energy: -168.814601 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.080 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.161653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274673 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.002 local terms energy: -157.900250 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -570.918889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285952 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.007 local terms energy: -144.472188 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.927 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -556.742822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797697 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.004 local terms energy: -135.082358 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -563.046901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351003 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.001 local terms energy: -144.274285 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.152 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -540.867925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521016 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.002 local terms energy: -134.055548 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -505.109983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658569 (E_RNA) where: Base-Base interactions energy: -384.134 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.079 local terms energy: -122.683427 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -482.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.476772 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.556 local terms energy: -109.214111 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456100 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -163.737928 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.137621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268590 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.013 local terms energy: -165.034521 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.311 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: 310 Temperature: 1.000000 Total energy: -592.853423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202516 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.000 local terms energy: -159.009946 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -48.656 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -584.972545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132373 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.005 local terms energy: -159.442374 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.140397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281354 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.000 local terms energy: -146.524725 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -579.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439925 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.001 local terms energy: -160.112202 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -555.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431876 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.004 local terms energy: -143.157116 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -548.959822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794884 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.239 local terms energy: -139.948617 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -519.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395174 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.160 local terms energy: -129.008449 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.942 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -476.331575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.331575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.792134 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.258 local terms energy: -121.115352 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.791058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986723 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.005 local terms energy: -159.326303 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891279 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.042 local terms energy: -162.994122 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.691 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -589.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096901 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.000 local terms energy: -152.259103 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.196 (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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.742439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.104607 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.002 local terms energy: -156.135386 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.485 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.412867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900550 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.004 local terms energy: -149.176162 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.676 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -559.407861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159451 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.766 local terms energy: -150.558736 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.038 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -560.142794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568705 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.004 local terms energy: -153.321202 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -549.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628693 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.282 local terms energy: -140.478660 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.973 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -508.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687532 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -137.835 Base-Backbone interact. energy: 0.296 local terms energy: -125.634224 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -472.933737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.131542 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.327 local terms energy: -125.614926 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608501 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.002 local terms energy: -162.056638 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.180 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.703154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985556 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.002 local terms energy: -156.457216 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -588.595314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719476 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.000 local terms energy: -149.484473 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -579.112918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335617 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.297 local terms energy: -153.901035 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.760705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989661 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -154.064238 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.746 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -569.637543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817543 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.001 local terms energy: -164.561428 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.824 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -562.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318298 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -144.738890 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -547.887184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.887184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574565 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.001 local terms energy: -145.970853 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -490.660563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450139 (E_RNA) where: Base-Base interactions energy: -365.086 where: short stacking energy: -129.860 Base-Backbone interact. energy: 1.164 local terms energy: -128.528140 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.469218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.339280 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.620 local terms energy: -113.618666 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.850001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035534 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.122 local terms energy: -163.726178 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.548 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: 313 Temperature: 0.950000 Total energy: -602.098495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468332 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.000 local terms energy: -164.355515 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -587.216639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405779 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -152.327588 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.576285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713746 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.178 local terms energy: -157.451038 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.586 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.293478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562578 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.001 local terms energy: -158.477934 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -569.085170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.085170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224760 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.006 local terms energy: -141.317396 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.715005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255881 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -148.590485 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -535.047501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886618 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.014 local terms energy: -139.569957 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -504.531654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961643 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -133.616 Base-Backbone interact. energy: 0.302 local terms energy: -136.054475 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -468.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885478 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.204 local terms energy: -104.067627 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.876847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117973 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.399983 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.140924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358768 (E_RNA) where: Base-Base interactions energy: -440.758 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.757589 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.218 (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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.185043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261749 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.018 local terms energy: -157.496093 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -576.759385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380398 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.024 local terms energy: -155.442852 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -586.169518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.169518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485633 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.002 local terms energy: -155.403457 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -577.589016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986079 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.001 local terms energy: -148.768756 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -562.794085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798921 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -157.162 Base-Backbone interact. energy: 0.254 local terms energy: -147.252252 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -559.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451728 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.005 local terms energy: -146.377430 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.933 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -495.839696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225336 (E_RNA) where: Base-Base interactions energy: -373.064 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.142 local terms energy: -124.210615 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -491.053960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.990415 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.028 local terms energy: -133.834946 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.265584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.265584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588293 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.062 local terms energy: -166.693475 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.670369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013429 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.006 local terms energy: -160.168801 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.864 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: 315 Temperature: 1.000000 Total energy: -600.733597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.992319 (E_RNA) where: Base-Base interactions energy: -434.041 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.453 local terms energy: -166.498145 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -573.148881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184483 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.293 local terms energy: -151.113327 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -584.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633275 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.744515 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -573.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849788 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.017 local terms energy: -150.184077 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635237 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.003 local terms energy: -147.320537 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -46.290 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -553.365979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188096 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -158.343 Base-Backbone interact. energy: 0.005 local terms energy: -140.173441 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.320 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -511.344782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.344782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411925 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -132.902 Base-Backbone interact. energy: 1.548 local terms energy: -129.837061 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -35.781 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -480.566204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.072445 (E_RNA) where: Base-Base interactions energy: -363.144 where: short stacking energy: -124.682 Base-Backbone interact. energy: 0.129 local terms energy: -119.057564 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -605.511127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.511127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136566 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.330 local terms energy: -167.713461 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.923601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063983 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.017 local terms energy: -163.844818 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.414 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -595.681990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917821 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.000 local terms energy: -159.280978 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.108 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -578.131437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232954 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -155.377924 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.438102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752739 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.122 local terms energy: -161.131972 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.842930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071908 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.041 local terms energy: -148.215722 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.265471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828836 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.787 local terms energy: -157.789508 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -547.373593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762153 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.002 local terms energy: -149.079628 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -46.351 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -482.143799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.975334 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -125.168 Base-Backbone interact. energy: 3.212 local terms energy: -122.667620 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.946041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.347304 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.037 local terms energy: -129.743817 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.658314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765462 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -166.279539 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -594.364787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520622 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.003 local terms energy: -160.326507 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.425 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -584.719098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891526 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -165.454 Base-Backbone interact. energy: 0.446 local terms energy: -150.304292 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.629 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -591.730223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970153 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -155.988891 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.638 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.685514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069873 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.132 local terms energy: -157.251285 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.970477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328269 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.002 local terms energy: -149.221309 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.306 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.736612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992988 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.573 local terms energy: -148.188668 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -50.767 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -556.495838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092669 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.124 local terms energy: -144.881122 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -496.791581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965306 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -131.724 Base-Backbone interact. energy: 0.017 local terms energy: -125.922149 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -492.166589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.098097 (E_RNA) where: Base-Base interactions energy: -365.451 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.378 local terms energy: -127.268898 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.255327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561620 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.003 local terms energy: -166.528708 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.705 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -596.445418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573333 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.000 local terms energy: -164.023412 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -587.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774617 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.424 local terms energy: -162.291955 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -571.808178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296597 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -158.285 Base-Backbone interact. energy: 1.623 local terms energy: -155.469544 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788780 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.116994 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.825462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088914 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.004 local terms energy: -153.915600 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -574.493365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865619 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.003 local terms energy: -157.514414 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -552.533980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835156 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.000 local terms energy: -143.392390 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -45.642 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: 318 Temperature: 1.300000 Total energy: -495.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867414 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.017 local terms energy: -137.854816 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -492.667962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.616673 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -134.208 Base-Backbone interact. energy: 0.960 local terms energy: -131.294605 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 1.949 (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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -593.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628346 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.000 local terms energy: -169.374161 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -600.327857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404918 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.173 local terms energy: -156.675649 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -589.722575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144361 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.000 local terms energy: -156.547603 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -585.344273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507927 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.240 local terms energy: -160.541851 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -578.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052007 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.004 local terms energy: -154.645143 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833292 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -144.317978 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -569.492455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039239 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.003 local terms energy: -156.831282 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -556.557314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955268 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.124 local terms energy: -137.238623 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -490.750921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.149873 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.107 local terms energy: -129.833786 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -481.107815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.107815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991931 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.341 local terms energy: -129.531055 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.345780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482468 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.002 local terms energy: -157.029290 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702114 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.575 local terms energy: -152.135400 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.322 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -580.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671907 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -153.924920 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.153232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299081 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.014 local terms energy: -158.814246 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -580.759386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011418 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.001 local terms energy: -154.192081 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -563.168705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313725 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.002 local terms energy: -149.147035 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -569.148300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711206 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.002 local terms energy: -133.666622 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -561.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670135 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.000 local terms energy: -145.843681 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -515.886905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.274161 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.876 local terms energy: -134.992432 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -491.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758828 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.048 local terms energy: -121.634451 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -598.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562757 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.000 local terms energy: -162.731964 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -594.574820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987445 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.239 local terms energy: -162.147659 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762152 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -156.348990 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -578.122862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689979 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.000 local terms energy: -157.053975 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.041 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -588.996393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235193 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.588 local terms energy: -151.132335 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -559.979414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341386 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.169 local terms energy: -145.251114 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.905056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070871 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -156.717 Base-Backbone interact. energy: 1.629 local terms energy: -158.674533 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -553.609296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713512 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.082 local terms energy: -145.032333 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -499.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.207578 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -133.378 Base-Backbone interact. energy: 3.544 local terms energy: -126.224720 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -479.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.285161 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -127.662 Base-Backbone interact. energy: 0.111 local terms energy: -127.487407 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 3.263 (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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.942736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.080654 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.157 local terms energy: -169.242644 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.603387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801265 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.001 local terms energy: -168.254741 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -601.310514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061007 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.000 local terms energy: -164.135061 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.583 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.818549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313958 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.570637 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -567.363222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.602227 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.165 local terms energy: -150.192093 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.640784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186618 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.041 local terms energy: -160.568280 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.050 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018185 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.000 local terms energy: -149.130252 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.671 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -552.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898960 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.003 local terms energy: -136.666400 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -479.778541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.778541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955441 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -127.068 Base-Backbone interact. energy: 2.103 local terms energy: -125.619589 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -483.336094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.374357 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.238 local terms energy: -119.873058 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.269409 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.280 local terms energy: -165.437480 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -605.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805115 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.171240 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.248860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507902 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.001 local terms energy: -161.375697 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.259 (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: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.875971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826593 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.000 local terms energy: -160.104005 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.969 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.453419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026496 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.163 local terms energy: -149.747233 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.027 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -560.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341278 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.001 local terms energy: -138.628124 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -45.850 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -564.817365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042753 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.005 local terms energy: -146.243383 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.800 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -552.154734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534896 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.005 local terms energy: -145.891553 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -484.580227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.417927 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.615 local terms energy: -117.056754 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -38.739 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -472.659711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.659711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134635 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.619 local terms energy: -124.413091 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -35.037 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.464928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.464928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586137 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.001 local terms energy: -168.295821 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.429 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.947257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004836 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.083 local terms energy: -165.210899 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096032 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.000 local terms energy: -160.705193 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.362 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -595.392639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505568 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.042 local terms energy: -157.793114 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -584.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777223 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.758136 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -567.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572856 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.042 local terms energy: -150.850283 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -557.223749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336277 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.005 local terms energy: -139.811309 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.048 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -545.927327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.927327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428831 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.047 local terms energy: -141.186515 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -486.614764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.614764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495966 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.363 local terms energy: -137.927652 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -462.158395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.158395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.656107 (E_RNA) where: Base-Base interactions energy: -344.583 where: short stacking energy: -122.237 Base-Backbone interact. energy: 1.086 local terms energy: -122.158675 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.498 (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: -605.858128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703091 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.048 local terms energy: -166.956835 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.065 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -597.660286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874243 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -157.360931 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.214 (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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -595.891176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338118 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.281 local terms energy: -164.813148 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.970674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305123 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.000 local terms energy: -153.902693 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.333 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285775 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.045 local terms energy: -152.557477 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -581.301558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635745 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.000 local terms energy: -162.455710 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.335 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.448144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187309 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.052 local terms energy: -152.519422 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.471 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -543.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141482 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.001 local terms energy: -146.581047 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -506.616209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189357 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.853 local terms energy: -135.043170 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -475.682319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.682319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.388784 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.003 local terms energy: -139.327341 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 2.706 (S_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: 326 Temperature: 0.900000 Total energy: -608.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818916 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -164.102774 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -592.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164114 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.066070 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -597.701623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778411 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.025 local terms energy: -157.722290 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.540 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.482964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942785 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.000 local terms energy: -147.340251 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -45.366 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -579.541296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836010 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.177576 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -561.168912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000910 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.007 local terms energy: -155.131192 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -544.220794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.196595 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.004 local terms energy: -144.911270 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.976 (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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -557.363895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676357 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.281 local terms energy: -137.727717 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -483.230198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.230198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.170279 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -129.599 Base-Backbone interact. energy: 0.023 local terms energy: -130.227295 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -465.468407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.468407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861761 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -127.049 Base-Backbone interact. energy: 0.412 local terms energy: -129.098949 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.814024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081650 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.163 local terms energy: -162.660889 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -591.277606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515526 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.122 local terms energy: -158.623953 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.980 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -580.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677771 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.003 local terms energy: -158.874834 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.904 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.855376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179260 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.001009 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -579.255773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696144 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.578 local terms energy: -155.962388 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.983 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -556.529629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913848 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.171 local terms energy: -147.720732 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -551.987537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616941 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.412 local terms energy: -138.132444 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -48.880 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -527.254144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744154 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.324 local terms energy: -139.115339 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -539.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814576 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.798 local terms energy: -132.811097 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -487.923375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.275522 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.867 local terms energy: -129.789810 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.953 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.361751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422016 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.495 local terms energy: -170.657981 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.517 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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.699313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778965 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -160.761224 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940548 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.006 local terms energy: -162.910358 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -576.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468948 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.046 local terms energy: -157.840002 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.518 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.734891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303502 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.041 local terms energy: -154.097874 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -567.906466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.525222 (E_RNA) where: Base-Base interactions energy: -412.376 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.042 local terms energy: -156.106701 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -553.621232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666905 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.250 local terms energy: -143.930738 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -508.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.749093 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -134.401 Base-Backbone interact. energy: 1.129 local terms energy: -141.865329 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -536.948413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389106 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.004 local terms energy: -141.731123 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -459.305340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.371794 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -120.272 Base-Backbone interact. energy: 0.450 local terms energy: -114.830727 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 3.066 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.842634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013634 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.002 local terms energy: -167.096179 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.684 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271010 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.001 local terms energy: -155.987626 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -586.585679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970146 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.295 local terms energy: -155.528232 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -571.061688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197392 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.297 local terms energy: -146.820742 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.073 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -570.624643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903967 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.005 local terms energy: -153.704380 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.926 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -559.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.367105 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.199 local terms energy: -149.702681 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -555.376786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895398 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.006 local terms energy: -141.664104 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.354 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: 329 Temperature: 1.250000 Total energy: -536.025413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.025413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567027 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.153 local terms energy: -132.740904 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -504.673329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201101 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.014 local terms energy: -136.143201 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.049 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -462.201681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393290 (E_RNA) where: Base-Base interactions energy: -350.897 where: short stacking energy: -124.648 Base-Backbone interact. energy: -1.394 local terms energy: -114.102278 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -599.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737890 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.000 local terms energy: -168.982813 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.624339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698835 (E_RNA) where: Base-Base interactions energy: -440.955 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.238 local terms energy: -156.505993 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.111462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350708 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.198 local terms energy: -155.462852 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -568.468358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086969 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.044 local terms energy: -148.235139 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -50.566 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -571.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350497 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.329 local terms energy: -155.278714 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -562.474553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733832 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.005 local terms energy: -135.378586 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -559.699625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988583 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.413 local terms energy: -146.751953 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -542.771067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.025133 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.109 local terms energy: -131.796411 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -498.537095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341854 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.052 local terms energy: -126.274579 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -467.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.951471 (E_RNA) where: Base-Base interactions energy: -346.774 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.096 local terms energy: -122.081343 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -31.981 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.416967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573460 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.000 local terms energy: -165.683244 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.329000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509360 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.875138 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -582.883429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987596 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.001 local terms energy: -151.363444 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.161348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404409 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.002 local terms energy: -155.959124 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.512 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.594367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944410 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.003 local terms energy: -152.102034 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -572.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689393 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.001 local terms energy: -159.143360 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.723372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167882 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.997734 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -501.752434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265613 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -133.282 Base-Backbone interact. energy: 0.281 local terms energy: -126.553037 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -531.316235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.316235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647683 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.649 local terms energy: -138.363825 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -43.676 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -475.526814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.526814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.460314 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.009 local terms energy: -121.894081 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -593.410752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904276 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.000 local terms energy: -160.809063 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.501 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.817218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516360 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.041 local terms energy: -160.290240 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -583.573841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782545 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.018 local terms energy: -153.164565 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.071 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -577.417258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787098 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -151.215307 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -575.721764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043236 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.042 local terms energy: -154.583981 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -560.387710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526328 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.004 local terms energy: -137.255196 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -566.094560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534992 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.000 local terms energy: -141.166321 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -507.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276616 (E_RNA) where: Base-Base interactions energy: -379.229 where: short stacking energy: -134.775 Base-Backbone interact. energy: 0.008 local terms energy: -130.055357 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -535.423491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605790 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.010 local terms energy: -134.667065 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -479.670968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.670968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023900 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.014 local terms energy: -116.280181 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -38.014 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -598.554317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.662191 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.043 local terms energy: -156.572680 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.233 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -594.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111580 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.074023 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -588.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463785 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.290 local terms energy: -159.258109 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -592.779795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896698 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.042 local terms energy: -153.438413 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -576.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040963 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.025407 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -570.306939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794891 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.001 local terms energy: -156.492937 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -564.923773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359505 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.126 local terms energy: -140.066713 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.325519 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -161.089 Base-Backbone interact. energy: -1.104 local terms energy: -150.461282 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.380219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.380219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.329547 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -137.261 Base-Backbone interact. energy: 1.023 local terms energy: -122.263432 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -40.454 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -462.634664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.936470 (E_RNA) where: Base-Base interactions energy: -343.918 where: short stacking energy: -123.635 Base-Backbone interact. energy: 0.321 local terms energy: -128.339046 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -594.521989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.521989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992708 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.001 local terms energy: -160.323570 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.963177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323049 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -169.213536 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.048 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -588.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599575 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.002 local terms energy: -155.717265 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.022603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282374 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -153.201752 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.989603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270594 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.043 local terms energy: -156.561140 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -561.324191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795604 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.002 local terms energy: -140.579633 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -45.429 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -566.270024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896746 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.003 local terms energy: -143.430628 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -553.990602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538703 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.086 local terms energy: -145.809508 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -499.605417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.390321 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.091 local terms energy: -132.255454 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -467.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.790104 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -127.283 Base-Backbone interact. energy: 6.207 local terms energy: -125.488087 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -591.337115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481567 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.001 local terms energy: -151.855598 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -604.290503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504631 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.156 local terms energy: -168.635241 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.969894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135785 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -164.491005 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715532 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.002 local terms energy: -155.273282 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.708 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.546361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634507 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.003 local terms energy: -156.091364 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.305 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -568.424200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787450 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.005 local terms energy: -161.750397 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.435343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031648 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.123 local terms energy: -148.548922 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.322 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -553.596648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727085 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.003 local terms energy: -133.844198 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -492.822609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455634 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.394 local terms energy: -133.945292 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -476.662753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.662753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426773 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.169 local terms energy: -122.286368 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -595.207293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451168 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.156 local terms energy: -157.526284 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.125 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -596.469111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535474 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.353188 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.060460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308748 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.002 local terms energy: -156.740868 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -593.238824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454786 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.158 local terms energy: -158.232289 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.960 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465955 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.000 local terms energy: -157.310610 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -579.564831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991092 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.015 local terms energy: -151.950684 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.786 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -551.522970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639383 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.010 local terms energy: -138.636071 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -46.430 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -564.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788479 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.081 local terms energy: -145.414263 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -493.608199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.608199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.746505 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -136.440 Base-Backbone interact. energy: 0.950 local terms energy: -116.897282 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 1.138 (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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -470.416416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.416416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.026438 (E_RNA) where: Base-Base interactions energy: -351.208 where: short stacking energy: -126.314 Base-Backbone interact. energy: 0.123 local terms energy: -121.318118 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.529131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385696 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.002 local terms energy: -160.873059 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.953 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -592.036718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195410 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.581 local terms energy: -154.842900 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -580.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751077 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.160 local terms energy: -151.860423 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.416067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790269 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.046 local terms energy: -160.162949 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.754069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147320 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.012 local terms energy: -150.896857 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -570.625624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214173 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.014 local terms energy: -149.290420 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.944 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: 337 Temperature: 1.200000 Total energy: -561.330232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809110 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.000 local terms energy: -148.652885 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.837 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.916436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335019 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.001 local terms energy: -138.203338 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -486.853430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.853430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.461496 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -134.745 Base-Backbone interact. energy: -1.008 local terms energy: -120.316739 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -483.127468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850491 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.100 local terms energy: -116.222716 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.678759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792453 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.926588 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -580.792844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870897 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.001 local terms energy: -143.717812 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -579.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865050 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -148.205913 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.684971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893854 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.043 local terms energy: -151.022571 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -45.571 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -572.491206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732090 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.405 local terms energy: -145.304979 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.422 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: 338 Temperature: 1.150000 Total energy: -571.034439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451750 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.000 local terms energy: -143.365531 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.941 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -565.495353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789512 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.001 local terms energy: -154.994351 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -557.911059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602139 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.405 local terms energy: -153.883064 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.322 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -478.645552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.645552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.371903 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -133.503 Base-Backbone interact. energy: 4.345 local terms energy: -105.549385 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -487.436958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511737 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -131.067 Base-Backbone interact. energy: 0.869 local terms energy: -130.566970 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -598.570983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595120 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.124 local terms energy: -162.448568 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -592.619042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026836 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.001 local terms energy: -153.788962 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -580.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090492 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.079 local terms energy: -147.310299 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -570.130231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.130231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597048 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.213 local terms energy: -147.643947 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -571.818397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435856 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.003 local terms energy: -155.866774 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.443 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -566.174554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674534 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.415 local terms energy: -143.207429 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -48.874 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: 339 Temperature: 1.200000 Total energy: -559.333043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022236 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.160 local terms energy: -151.460019 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.062304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731281 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -133.963 Base-Backbone interact. energy: 1.806 local terms energy: -127.002402 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -39.921 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -550.880726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213804 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.006 local terms energy: -142.002821 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -48.602 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -473.584499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.521996 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.173 local terms energy: -109.368664 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -594.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097137 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.001 local terms energy: -152.996740 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.518378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987478 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.004 local terms energy: -156.762901 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -581.360121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627105 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.279 local terms energy: -156.242542 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -568.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253335 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.021 local terms energy: -146.775421 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413122 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.238 local terms energy: -148.434717 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -580.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177740 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.001 local terms energy: -162.641242 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -556.943514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.446634 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.299 local terms energy: -145.896183 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -503.356305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949342 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.145 local terms energy: -120.915760 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.610 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -536.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.235509 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.168 local terms energy: -117.343691 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925275 (E_RNA) where: Base-Base interactions energy: -358.893 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.339 local terms energy: -126.693353 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -40.678 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -590.578909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754928 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.122 local terms energy: -156.744504 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.425 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -590.263583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496549 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.009 local terms energy: -154.514468 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.498119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682543 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.002 local terms energy: -159.039639 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.488 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673196 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.000 local terms energy: -154.669507 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -574.353151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378058 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.003 local terms energy: -149.623771 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -581.046366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444881 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.001 local terms energy: -158.832570 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -554.915422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.915422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397718 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.008 local terms energy: -144.470723 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.194 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -547.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597304 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.196 local terms energy: -146.106102 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -485.423601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.423601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272623 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.163 local terms energy: -115.896786 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -471.596751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.708421 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.243 local terms energy: -118.668468 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903487 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.024 local terms energy: -152.839184 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.981110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139854 (E_RNA) where: Base-Base interactions energy: -442.597 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.587 local terms energy: -162.956256 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484370 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.292 local terms energy: -155.813591 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.755283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882000 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.194 local terms energy: -154.980921 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.738512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023848 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.157 local terms energy: -140.664195 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -562.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580320 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.007 local terms energy: -142.325460 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.320 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -559.255228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880923 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.450 local terms energy: -143.576905 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.777 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951011 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.003 local terms energy: -144.273336 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -470.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.177567 (E_RNA) where: Base-Base interactions energy: -341.649 where: short stacking energy: -128.571 Base-Backbone interact. energy: 0.138 local terms energy: -133.537912 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -464.772448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.772448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.684868 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -132.855 Base-Backbone interact. energy: -0.298 local terms energy: -119.950952 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 8.912 (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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.818669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.818669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982879 (E_RNA) where: Base-Base interactions energy: -449.236 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.001 local terms energy: -152.745459 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.334499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607083 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.156 local terms energy: -160.367038 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177761 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.000 local terms energy: -152.205905 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.137 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -582.418143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545538 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.240 local terms energy: -150.751580 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -575.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615391 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.042 local terms energy: -153.699787 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -558.251891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806172 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.196 local terms energy: -148.439218 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -563.666541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.764870 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.001 local terms energy: -135.999863 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -561.835654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923712 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.002 local terms energy: -142.592949 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.878 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -497.550824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044355 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -133.882 Base-Backbone interact. energy: 0.434 local terms energy: -121.450620 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -481.427941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.427941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.619719 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.049 local terms energy: -115.124581 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221476 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -166.514142 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.234241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462672 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.616 local terms energy: -163.307133 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.170002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558285 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.828 local terms energy: -147.683616 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -588.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752549 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.592 local terms energy: -156.457276 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.411341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825272 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.299 local terms energy: -148.479159 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.497923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895740 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.009 local terms energy: -137.585985 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.151468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474840 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.001 local terms energy: -148.088462 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.295 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.472854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.472854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715853 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.002 local terms energy: -140.669900 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -489.367751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633770 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.728 local terms energy: -130.235932 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -492.507346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416566 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -132.115 Base-Backbone interact. energy: 0.175 local terms energy: -130.577983 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.909 (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: 345 Temperature: 0.900000 Total energy: -605.862001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894733 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.164 local terms energy: -156.154222 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059625 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.003 local terms energy: -158.603395 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.237892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556501 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.002 local terms energy: -158.520232 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -584.696221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966776 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.000 local terms energy: -161.282187 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -579.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015140 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -155.843972 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238651 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.041 local terms energy: -149.722120 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -552.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.738947 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.275630 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.554 (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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245229 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -155.759 Base-Backbone interact. energy: 0.028 local terms energy: -146.535468 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.304 (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: 345 Temperature: 1.300000 Total energy: -497.101107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.820135 (E_RNA) where: Base-Base interactions energy: -356.507 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.052 local terms energy: -142.261435 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -487.604132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.604132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377351 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -134.723 Base-Backbone interact. energy: 3.819 local terms energy: -131.825028 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.285742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.360863 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -172.669144 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.482043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815681 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.157 local terms energy: -157.054270 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.004823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391556 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.000 local terms energy: -162.726615 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -570.582739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.582739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981678 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.005 local terms energy: -145.786908 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.479841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632910 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.007 local terms energy: -152.258927 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.803 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.361382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983722 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.590 local terms energy: -154.865787 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -572.371764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631688 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.013 local terms energy: -156.708783 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852053 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.003 local terms energy: -139.550013 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -505.652994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101958 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -135.325 Base-Backbone interact. energy: 0.388 local terms energy: -133.601131 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 2.449 (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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -472.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017835 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.108 local terms energy: -127.244553 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 4.632 (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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -608.052629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080647 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -169.819485 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -590.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427817 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.041 local terms energy: -155.033197 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -593.721658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944494 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -162.825267 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -573.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703847 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.000 local terms energy: -148.602522 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.461 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -571.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124723 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.203 local terms energy: -147.142796 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.869957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309398 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.124 local terms energy: -155.969652 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.541 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -553.721693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332566 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -143.191091 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -546.097652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554222 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.016 local terms energy: -134.239909 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -489.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.840821 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -133.591 Base-Backbone interact. energy: 0.249 local terms energy: -127.758382 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -484.233875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685171 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -129.059 Base-Backbone interact. energy: 3.109 local terms energy: -131.517149 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221246 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.754989 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.861 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: 348 Temperature: 0.950000 Total energy: -595.672670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774238 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.122 local terms energy: -166.833002 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.473221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.570368 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.003 local terms energy: -150.489720 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599640 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.000 local terms energy: -157.803355 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -586.246508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681414 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -152.245201 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.673 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.988909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253106 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.007 local terms energy: -152.036244 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.303 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.548589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.548589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807958 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.001 local terms energy: -139.194052 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -577.521622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133630 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.002 local terms energy: -156.569185 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -484.827911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407144 (E_RNA) where: Base-Base interactions energy: -355.812 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.338 local terms energy: -131.256997 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -477.991952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.415429 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.149 local terms energy: -130.392850 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.383426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468297 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.003 local terms energy: -167.773461 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.311928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709144 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.000 local terms energy: -165.094234 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -595.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035641 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.394 local terms energy: -165.107600 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -572.424305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130272 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.042 local terms energy: -151.072200 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -46.437 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -577.146652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763917 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -159.994199 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.093 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -560.813085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355520 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.075 local terms energy: -153.643583 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -51.155 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -560.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764040 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.256 local terms energy: -152.269527 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -564.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469222 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.522 local terms energy: -149.080278 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -492.111903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562697 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.442 local terms energy: -131.785680 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -462.829857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.058893 (E_RNA) where: Base-Base interactions energy: -344.641 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.106 local terms energy: -119.311600 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640617 (E_RNA) where: Base-Base interactions energy: -450.069 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.000 local terms energy: -156.571673 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.014983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306625 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.005 local terms energy: -166.302882 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056808 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.564088 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -583.125351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454480 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.241 local terms energy: -152.947292 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -576.015035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.015035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396231 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.253 local terms energy: -160.489980 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.164 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -566.276157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502774 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.257 local terms energy: -146.922425 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -561.646332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154740 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.001 local terms energy: -140.369569 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -558.587747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352551 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.182 local terms energy: -144.123114 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -461.987558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.987558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303631 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.242 local terms energy: -122.323269 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 4.316 (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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -473.722143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.722143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.530990 (E_RNA) where: Base-Base interactions energy: -350.833 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.373 local terms energy: -125.325399 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.127337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379983 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.000 local terms energy: -164.469502 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.468990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678438 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.002 local terms energy: -166.047530 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -584.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748439 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.314 local terms energy: -156.905716 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.528511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028991 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -159.421544 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.439 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -583.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.456280 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.146089 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.195 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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -577.072844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437238 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.238 local terms energy: -156.711650 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -569.030314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731960 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.282 local terms energy: -152.748308 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.566654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878036 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.001 local terms energy: -134.746345 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -471.034169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358045 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.079 local terms energy: -122.723968 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -466.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.757666 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.170 local terms energy: -123.429254 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.400186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.400186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684530 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -161.325047 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -607.536824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.536824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.877989 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.122 local terms energy: -169.312531 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.746 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.694324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183006 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.002 local terms energy: -150.911684 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.588219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103908 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.123 local terms energy: -151.250768 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -577.519709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714846 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.001 local terms energy: -154.182267 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -567.962141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472230 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.003 local terms energy: -140.084171 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.409549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759917 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.003 local terms energy: -144.561255 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -551.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872531 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.000 local terms energy: -159.479458 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -501.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114081 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -130.414 Base-Backbone interact. energy: 1.427 local terms energy: -140.694512 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -484.247532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055217 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -138.839 Base-Backbone interact. energy: 1.094 local terms energy: -120.206290 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.417638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631258 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.212 local terms energy: -160.524642 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.606 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.570939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635874 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.245864 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -594.027911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324451 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.000 local terms energy: -159.915659 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.811 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -575.018276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245862 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.043 local terms energy: -152.786102 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.720877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147306 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.002 local terms energy: -156.209599 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -561.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995653 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.079 local terms energy: -149.465753 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -555.091297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438349 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.002 local terms energy: -143.838330 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -554.361128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786644 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.002 local terms energy: -152.287064 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -489.614011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849609 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -135.040 Base-Backbone interact. energy: 1.790 local terms energy: -133.403250 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -38.642 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -491.072983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.072983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328830 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.544 local terms energy: -118.417196 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148703 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.002 local terms energy: -164.009303 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -594.805246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034077 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.280 local terms energy: -161.808300 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.112 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -581.969989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225351 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.204768 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.809380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223050 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.000 local terms energy: -168.358388 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -567.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084563 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.005 local terms energy: -147.156089 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.628 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.572171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851088 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.817 local terms energy: -145.057327 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -551.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668705 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.003 local terms energy: -139.398062 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -543.109657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650542 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.009 local terms energy: -135.247528 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -482.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.442942 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.140 local terms energy: -129.517435 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -493.602098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.275998 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -129.612 Base-Backbone interact. energy: 0.918 local terms energy: -126.379004 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.674 (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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.197239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416118 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.123 local terms energy: -167.047736 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -594.915723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334509 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.280 local terms energy: -158.056402 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -590.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548116 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.164 local terms energy: -158.464424 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -587.378625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452302 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.282 local terms energy: -154.068994 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.776565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870202 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.001 local terms energy: -165.026363 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.248539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577023 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.002 local terms energy: -151.966912 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -555.735146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420716 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.002 local terms energy: -150.855964 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.973276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092954 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -153.342 Base-Backbone interact. energy: 0.871 local terms energy: -153.643817 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -481.391066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622453 (E_RNA) where: Base-Base interactions energy: -352.567 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.356 local terms energy: -132.699614 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -481.209764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.209764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652220 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.451 local terms energy: -129.901777 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.323490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604380 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.003 local terms energy: -170.422617 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.753 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -596.926580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119576 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.008 local terms energy: -157.909750 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.909 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.847182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.056599 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.023297 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.427 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: 356 Temperature: 1.050000 Total energy: -597.509187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.509187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539040 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.629 local terms energy: -162.486267 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -576.828714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113190 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.006 local terms energy: -160.255934 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -571.334028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364193 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -144.650006 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.030 (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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -569.332077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681970 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.054 local terms energy: -151.614635 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.790367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517941 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.001 local terms energy: -143.695844 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -478.277680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717992 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -132.002 Base-Backbone interact. energy: 1.614 local terms energy: -115.961286 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -479.012747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.012747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558803 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -129.330 Base-Backbone interact. energy: 1.824 local terms energy: -118.727967 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -32.410 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -607.035333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222517 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -173.277751 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -594.609323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.913850 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.000 local terms energy: -162.855553 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982148 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.344995 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.038744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603112 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.004 local terms energy: -157.947510 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -574.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894545 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -142.459313 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -566.038418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936854 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.003 local terms energy: -146.167445 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.366 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.054190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432206 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -154.724987 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.867029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.268134 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.738 local terms energy: -142.059943 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -501.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094039 (E_RNA) where: Base-Base interactions energy: -386.598 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.080 local terms energy: -115.416105 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -470.822305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.822305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.845781 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.544 local terms energy: -114.410231 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 5.023 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.442015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.442015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866196 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.212 local terms energy: -168.085258 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.480816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804567 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.270 local terms energy: -169.857019 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -586.667685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768134 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -145.009814 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.686294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028889 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -152.256373 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -50.008 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887218 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -151.191721 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -579.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079390 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -152.176732 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -570.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802044 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.211 local terms energy: -149.766492 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.038258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571217 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.291 local terms energy: -142.934969 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -526.544968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095218 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.085 local terms energy: -138.697769 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -40.294 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -472.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288712 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.631 local terms energy: -127.261497 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. 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: -607.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118941 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.004 local terms energy: -174.548084 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.951948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144545 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.044 local terms energy: -162.033564 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.075212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167511 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.002 local terms energy: -155.947377 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -590.472396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580816 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.006 local terms energy: -152.862068 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.442067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725400 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.229 local terms energy: -143.035360 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -565.282017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903635 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.008 local terms energy: -149.172536 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.462 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -561.985847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511523 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.002 local terms energy: -142.249621 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.859 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: 359 Temperature: 1.250000 Total energy: -540.420828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299076 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.001 local terms energy: -128.506122 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -43.994 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -523.468692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.468692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.624303 (E_RNA) where: Base-Base interactions energy: -384.214 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.773 local terms energy: -138.637462 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -39.464 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -482.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.913153 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -140.249 Base-Backbone interact. energy: 1.398 local terms energy: -124.565553 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -596.259372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473142 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.001 local terms energy: -157.831679 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.031 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.323959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432339 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.789 local terms energy: -159.180061 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -596.132451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305157 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.240 local terms energy: -162.561806 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -590.415897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696604 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.041 local terms energy: -154.407074 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.604 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: 360 Temperature: 1.100000 Total energy: -585.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892471 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.042 local terms energy: -163.315432 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -578.071984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402479 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.001 local terms energy: -155.665312 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -569.221878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.221878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839427 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.007 local terms energy: -148.971874 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -552.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799441 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.001 local terms energy: -137.921367 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.704 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -484.026032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.026032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.598104 (E_RNA) where: Base-Base interactions energy: -355.097 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.973 local terms energy: -132.994525 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -483.686633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270282 (E_RNA) where: Base-Base interactions energy: -359.881 where: short stacking energy: -125.833 Base-Backbone interact. energy: 0.302 local terms energy: -124.692023 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.247 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -597.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796490 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.041 local terms energy: -157.257555 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -46.923 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.302727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732151 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.041 local terms energy: -171.348900 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -586.378863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767123 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.082 local terms energy: -157.406611 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -585.584390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.584390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.888542 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -164.514380 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.396 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: 361 Temperature: 1.100000 Total energy: -577.413092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937095 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.524 local terms energy: -159.220292 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.346 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.438601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268550 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.023 local terms energy: -157.778209 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -560.756478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277792 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.014 local terms energy: -141.387771 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -554.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912364 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.010 local terms energy: -146.799825 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -46.287 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -484.904753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.904753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.865654 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -126.799 Base-Backbone interact. energy: 0.248 local terms energy: -121.811421 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -506.222334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.222334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.824296 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.504 local terms energy: -120.065281 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -42.516 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.686655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982042 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -160.801133 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.041974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084089 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.047 local terms energy: -161.755590 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -592.536979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309613 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.281 local terms energy: -163.495215 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.885 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -582.770091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943519 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.002 local terms energy: -149.307205 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.243 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.011379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137529 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.044 local terms energy: -154.671636 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.341 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.110897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.110897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475575 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.239 local terms energy: -150.436087 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -565.050867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600274 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.358 local terms energy: -151.550566 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.087 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -561.761024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024052 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.044 local terms energy: -152.351293 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -507.314212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.780627 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -133.039 Base-Backbone interact. energy: 0.437 local terms energy: -119.007366 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -485.909747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159117 (E_RNA) where: Base-Base interactions energy: -367.163 where: short stacking energy: -135.869 Base-Backbone interact. energy: 0.795 local terms energy: -121.449319 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -609.146598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187124 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.618 local terms energy: -162.429392 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.041 (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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -598.560222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070129 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.128 local terms energy: -159.159489 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -602.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754982 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.122 local terms energy: -161.895302 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.958513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257747 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.010 local terms energy: -147.667245 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.963 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.435756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619503 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.002 local terms energy: -152.492525 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -573.479140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.798994 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.002 local terms energy: -153.001501 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.753 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -562.942531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647488 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.001 local terms energy: -148.681043 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -525.218306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833518 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.162 local terms energy: -123.736110 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -550.276507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163358 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.001 local terms energy: -150.133054 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -491.075268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113884 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -131.258 Base-Backbone interact. energy: -0.276 local terms energy: -130.823255 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856043 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.088 local terms energy: -165.771058 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093253 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.233363 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -578.596352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894914 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -147.402472 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.127 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -584.659511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130513 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.554846 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.544579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833958 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.003 local terms energy: -159.582805 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.336 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -561.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428258 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.018 local terms energy: -139.315356 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -48.904 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -573.548827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856318 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.001 local terms energy: -155.318290 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -530.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669043 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -145.219 Base-Backbone interact. energy: 1.282 local terms energy: -142.530747 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -546.727093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727418 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.053 local terms energy: -147.004317 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.844 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -497.386282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433464 (E_RNA) where: Base-Base interactions energy: -360.669 where: short stacking energy: -138.344 Base-Backbone interact. energy: 0.311 local terms energy: -138.076054 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.187 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564471 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -166.782214 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.506723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866068 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.005 local terms energy: -156.736799 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -576.772244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249785 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.240 local terms energy: -143.286822 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.532577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880249 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.167948 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.752 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -568.459481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783056 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.008 local terms energy: -152.433972 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.098 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -568.662046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958158 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.292 local terms energy: -160.241499 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.111 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -557.404393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897961 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.041 local terms energy: -152.275561 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -533.629268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870417 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.622 local terms energy: -133.762447 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -555.519801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940461 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.004 local terms energy: -147.286671 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -480.924240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487404 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -128.802 Base-Backbone interact. energy: 2.033 local terms energy: -130.803523 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 1.563 (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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.688280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.688280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838352 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.005 local terms energy: -169.624216 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -593.310318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454656 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.122 local terms energy: -154.769568 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -589.250020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322564 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -155.188401 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -573.076444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243828 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.157 local terms energy: -153.788098 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.809 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.479241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681564 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.002 local terms energy: -149.387040 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.134 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -564.170908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677076 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.004 local terms energy: -151.394408 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -533.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175785 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.175 local terms energy: -136.740577 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -537.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064993 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.515 local terms energy: -135.376072 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -550.458070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172853 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.296 local terms energy: -144.562136 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.330 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -509.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.509705 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -137.307 Base-Backbone interact. energy: 2.273 local terms energy: -132.962409 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.896670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173649 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.414 local terms energy: -173.391063 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.032441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295210 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.003 local terms energy: -157.877772 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -593.320264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396260 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.002 local terms energy: -158.565800 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -586.108167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181856 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.303 local terms energy: -151.549109 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -569.284733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585839 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.494 local terms energy: -154.723267 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -545.560878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.560878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.046042 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -155.077 Base-Backbone interact. energy: 1.935 local terms energy: -128.081706 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -556.194076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552459 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.283 local terms energy: -151.759567 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -547.169067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911620 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.578 local terms energy: -140.176579 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -545.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455211 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.239 local terms energy: -149.290864 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -488.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.604044 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.054 local terms energy: -127.498863 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -594.966142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164619 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.005 local terms energy: -154.935675 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520512 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.001 local terms energy: -163.061965 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -586.249702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616525 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.050 local terms energy: -153.326888 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.065 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: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -584.845784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116309 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.519 local terms energy: -158.593642 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.190 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -551.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782147 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.009 local terms energy: -144.044622 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -555.690781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001870 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.057 local terms energy: -147.887970 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.280 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.213717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509432 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -153.164 Base-Backbone interact. energy: 1.786 local terms energy: -144.034469 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -546.319215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173283 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.636 local terms energy: -140.746324 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -513.091279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668089 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.734 local terms energy: -126.160967 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -540.685806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412742 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.001 local terms energy: -136.989451 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -597.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834274 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.019 local terms energy: -163.226956 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -586.063574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514160 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.011 local terms energy: -142.529175 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -591.824594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040437 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.009 local terms energy: -162.843596 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -593.958755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160777 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.805625 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -553.657063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166505 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.507 local terms energy: -144.286060 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -563.836327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434310 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.155 local terms energy: -147.396654 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -548.653530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803213 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.357 local terms energy: -140.371605 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -544.693056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248238 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.725172 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -529.731000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478592 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.269 local terms energy: -137.615917 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -546.500658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.500658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723646 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.002 local terms energy: -140.171764 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -591.741636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034545 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.047 local terms energy: -155.380707 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873962 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.245 local terms energy: -150.474079 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.120 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138354 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.002 local terms energy: -159.034565 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.805788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948881 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.239 local terms energy: -148.887145 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -569.826262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156996 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -155.391 Base-Backbone interact. energy: 3.025 local terms energy: -159.059371 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -546.389913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219698 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.605 local terms energy: -147.851424 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -545.202726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620555 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.008 local terms energy: -147.906295 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -531.292960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.292960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718990 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.204 local terms energy: -124.405344 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -537.446867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.712687 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.044 local terms energy: -128.846248 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -536.155898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907732 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.217 local terms energy: -142.928780 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -590.924646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104557 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.220 local terms energy: -160.699496 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.198 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -590.437819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769457 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -153.994442 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -590.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520810 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.268973 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.815 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -589.468266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543731 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.291 local terms energy: -155.264023 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -573.638462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044847 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.077 local terms energy: -157.355435 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315817 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.020 local terms energy: -148.073074 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -544.414908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.661878 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.281 local terms energy: -133.884364 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -537.206233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.206233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495394 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.000 local terms energy: -139.367720 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -530.582010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420891 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.849 local terms energy: -133.830157 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -513.207788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.207788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.198299 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -141.342 Base-Backbone interact. energy: 1.783 local terms energy: -134.592062 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899150 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.281 local terms energy: -159.747774 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.687 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -600.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644695 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.042 local terms energy: -169.246289 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.813 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.483261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732794 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.001 local terms energy: -157.305104 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -600.505178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916233 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.002 local terms energy: -165.494648 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -571.105476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365183 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -155.856 Base-Backbone interact. energy: 0.029 local terms energy: -150.719136 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -557.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343505 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.025 local terms energy: -149.509316 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.855868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344509 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.000 local terms energy: -153.378621 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.606 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -524.796464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.114208 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -141.690 Base-Backbone interact. energy: 1.836 local terms energy: -134.439022 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -523.480961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.716735 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -143.488 Base-Backbone interact. energy: 4.021 local terms energy: -125.747573 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -509.803015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512894 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.326 local terms energy: -127.164222 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416682 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -166.473 Base-Backbone interact. energy: 0.717 local terms energy: -161.806687 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -597.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421027 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.577 local terms energy: -165.433664 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.316443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680806 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.857 local terms energy: -160.533469 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -49.580 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -580.540479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596358 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.042 local terms energy: -154.470036 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.970479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153628 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.157 local terms energy: -153.940039 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -46.223 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -571.190237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350989 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.174 local terms energy: -161.335400 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -560.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994731 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.005 local terms energy: -145.208787 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -541.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.347158 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.620 local terms energy: -133.838419 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -518.757627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.757627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521954 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.032 local terms energy: -130.355011 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -532.322754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590263 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.245 local terms energy: -130.627567 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -600.580429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.580429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920303 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.023 local terms energy: -163.650336 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -593.931125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145401 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.041 local terms energy: -159.158915 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -588.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512689 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.631 local terms energy: -154.578214 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -47.873 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.690722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740319 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.007 local terms energy: -164.837509 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -573.381737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.381737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621084 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.280 local terms energy: -146.725226 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -571.165001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.165001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158511 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.149 local terms energy: -149.345692 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.788 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -540.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455999 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.333 local terms energy: -133.734188 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -535.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957689 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.005 local terms energy: -131.401232 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.702749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335942 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.008 local terms energy: -142.712413 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -47.793 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: 374 Temperature: 1.350000 Total energy: -500.106891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003956 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -129.960 Base-Backbone interact. energy: 2.596 local terms energy: -128.286105 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.653 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -600.221491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399631 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.241 local terms energy: -160.831040 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.178 (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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -609.739425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048608 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -175.800773 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -50.486 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.611694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760327 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.010 local terms energy: -157.479332 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.168 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -582.003744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168449 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.041 local terms energy: -148.725926 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -587.453501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680013 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -157.071586 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.779 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -548.052715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229534 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -155.925 Base-Backbone interact. energy: 2.322 local terms energy: -145.404093 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -557.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867167 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -151.005 Base-Backbone interact. energy: 0.990 local terms energy: -152.288006 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.167 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -546.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.131745 (E_RNA) where: Base-Base interactions energy: -408.860 where: short stacking energy: -158.922 Base-Backbone interact. energy: 1.766 local terms energy: -140.037303 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -48.427 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -541.498608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098128 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.023 local terms energy: -142.454436 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.578 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -503.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173218 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.577 local terms energy: -116.448511 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -608.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874518 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.000 local terms energy: -165.887641 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.804704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931519 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.007 local terms energy: -156.561325 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.560958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698093 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -153.283117 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.137 (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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819753 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.242 local terms energy: -157.819977 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.676 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208240 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.572 local terms energy: -154.799334 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -546.100724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484601 (E_RNA) where: Base-Base interactions energy: -408.353 where: short stacking energy: -149.403 Base-Backbone interact. energy: 1.290 local terms energy: -139.421657 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -558.046489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738290 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.009 local terms energy: -147.311223 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -552.939383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375291 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.250 local terms energy: -145.980640 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -529.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651496 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -142.242 Base-Backbone interact. energy: 1.881 local terms energy: -148.278483 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -501.071895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.071895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672639 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.022 local terms energy: -135.903543 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -42.954 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -614.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.188399 (E_RNA) where: Base-Base interactions energy: -444.190 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.001 local terms energy: -169.997467 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.918 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -587.295050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841941 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.002 local terms energy: -163.128733 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -588.491899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.491899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776086 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -155.676796 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -586.368685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506501 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.163 local terms energy: -154.413736 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.316421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538062 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.001 local terms energy: -148.548580 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.356 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944030 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.001 local terms energy: -156.374544 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -49.719 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -537.046878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509085 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -147.432 Base-Backbone interact. energy: 1.595 local terms energy: -145.108573 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -552.053977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319738 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.046 local terms energy: -147.365277 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.837 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -542.985117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580969 (E_RNA) where: Base-Base interactions energy: -398.870 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.103 local terms energy: -144.608668 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -46.977 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -519.445999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833056 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.591 local terms energy: -125.983011 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.435443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.521667 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.777 local terms energy: -167.661576 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.622 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.164661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326863 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.266 local terms energy: -153.691398 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -597.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586744 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.003 local terms energy: -158.596577 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.366227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518968 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.002 local terms energy: -154.614658 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.295 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.522042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054971 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -153.751 Base-Backbone interact. energy: -1.223 local terms energy: -155.104249 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -569.206032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785447 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.239 local terms energy: -137.607104 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -47.580 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -577.254249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.539625 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.000 local terms energy: -158.771610 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.229905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.959398 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -143.714 Base-Backbone interact. energy: 3.209 local terms energy: -141.629667 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -41.335 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -551.218357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548360 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.071 local terms energy: -134.777922 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -530.181591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736947 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.002 local terms energy: -139.197804 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.805132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199302 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.003 local terms energy: -158.466781 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.651939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671017 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.241 local terms energy: -170.601109 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -585.443314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873356 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.085 local terms energy: -163.660510 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.550 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -593.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162022 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.585019 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.017153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215050 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.116171 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.213604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386462 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.025 local terms energy: -152.908456 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -568.176966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561534 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -147.627414 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -541.880662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.352914 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.184 local terms energy: -141.160721 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -46.892 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -498.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.649089 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.532 local terms energy: -118.520878 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. 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: -510.294629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644022 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.001 local terms energy: -113.918164 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -9.398 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.349 (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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -606.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993709 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.125 local terms energy: -163.839482 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.859 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.907826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942830 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.124 local terms energy: -162.062938 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -598.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839745 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.057 local terms energy: -164.648383 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -583.956186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756036 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.001 local terms energy: -162.831275 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.824 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.840560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.840560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113927 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.002 local terms energy: -150.953441 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.826 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -567.129160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185725 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.003 local terms energy: -149.109628 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -564.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172421 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.003 local terms energy: -140.557327 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -542.519151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840123 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.083 local terms energy: -135.217958 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -496.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896455 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.011 local terms energy: -117.515836 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.372187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675607 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.002 local terms energy: -128.916722 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.464640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678238 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -165.271593 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.707 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -600.408844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626972 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.007 local terms energy: -161.049948 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.168770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416754 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.052 local terms energy: -158.313548 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -596.786843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033156 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.002 local terms energy: -165.651270 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -581.440394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519681 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.002 local terms energy: -146.538142 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -52.143 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -577.968798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365780 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.007 local terms energy: -156.591571 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -559.914839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430456 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.000 local terms energy: -141.690463 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.734 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: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -544.441208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750873 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.290 local terms energy: -142.256578 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -477.784380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.475178 (E_RNA) where: Base-Base interactions energy: -358.613 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.015 local terms energy: -122.392248 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -543.010168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283038 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.004 local terms energy: -141.928915 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.256959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474038 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.768024 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.451420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568851 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.245 local terms energy: -165.404082 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -593.360259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404313 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.211 local terms energy: -165.968207 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -582.596961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976522 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.004 local terms energy: -169.617043 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -580.265833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507060 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.901 local terms energy: -145.767596 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.966277 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -156.629 Base-Backbone interact. energy: 0.167 local terms energy: -157.714317 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.932 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -565.029387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374853 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.125 local terms energy: -139.397531 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -551.348691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633609 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.009 local terms energy: -138.118448 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -532.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008675 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.044 local terms energy: -131.840910 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -486.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545684 (E_RNA) where: Base-Base interactions energy: -356.783 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.600 local terms energy: -133.162427 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 3.768 (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: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.917245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151495 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.000 local terms energy: -163.056906 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.825 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.238674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365975 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.001 local terms energy: -164.013862 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.127 (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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -595.550964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987657 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.004 local terms energy: -158.237419 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.479800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824328 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.000 local terms energy: -149.181183 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -576.833577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103380 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.007 local terms energy: -156.196577 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -574.901924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039953 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.004 local terms energy: -147.564309 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.239333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319153 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.001 local terms energy: -146.430478 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -549.531311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222497 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.018 local terms energy: -144.757327 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.528 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -542.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136305 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.132 local terms energy: -139.367598 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -472.320231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229209 (E_RNA) where: Base-Base interactions energy: -348.654 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.070 local terms energy: -129.504608 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 5.909 (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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.642152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.956722 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -169.919069 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.628472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733782 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.042 local terms energy: -156.337474 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.070075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331946 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -153.488849 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.262 (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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161849 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.033 local terms energy: -155.502341 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -579.314404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503516 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.083 local terms energy: -153.707137 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -576.388952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044220 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -161.259 Base-Backbone interact. energy: 0.463 local terms energy: -161.600021 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.926776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.502518 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.588 local terms energy: -150.777664 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -550.608076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670074 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.576 local terms energy: -150.395071 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -481.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972712 (E_RNA) where: Base-Base interactions energy: -356.309 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.090 local terms energy: -130.573900 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -532.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.960346 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.575 local terms energy: -132.847879 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -601.531855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816341 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.415 local terms energy: -169.555396 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.572377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667201 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.017 local terms energy: -157.367147 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -580.553310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786284 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.582 local terms energy: -150.576214 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -583.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402026 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.297 local terms energy: -165.939947 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.169 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -577.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927310 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.576 local terms energy: -161.924746 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.691 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -556.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687195 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.018 local terms energy: -145.612471 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.291 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686608 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.242 local terms energy: -151.392100 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -544.381077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.381077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691410 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.001 local terms energy: -141.288672 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.909 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -503.330047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.330047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270894 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -128.317 Base-Backbone interact. energy: 0.798 local terms energy: -130.653821 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -533.229448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.360736 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.005 local terms energy: -141.920792 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -48.081 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.104095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133493 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -170.837819 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -596.473247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969039 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -165.467690 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.690 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -592.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010710 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.163 local terms energy: -158.736538 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -46.884 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -577.287837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625160 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.006 local terms energy: -157.031377 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -594.184569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282448 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.000 local terms energy: -161.144646 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -558.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265683 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.000 local terms energy: -138.765999 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.892 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -561.693919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079824 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.000 local terms energy: -165.812333 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -563.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140399 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.002 local terms energy: -146.272079 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.365783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607794 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.240 local terms energy: -142.108120 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.425 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -476.911469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078642 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.003 local terms energy: -121.417593 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -598.280723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487939 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.157 local terms energy: -157.083954 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.167545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655857 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.934437 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -592.837706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122602 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.002 local terms energy: -161.236930 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.418 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.666019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959674 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.122 local terms energy: -149.879105 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -569.064061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215080 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.018 local terms energy: -150.716013 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -50.260 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -574.266726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382639 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.008 local terms energy: -157.528954 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -551.237100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616344 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.015 local terms energy: -131.798325 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -555.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487993 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.313 local terms energy: -139.388629 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -552.951614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195189 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -137.049179 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -48.633 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -475.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.358499 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.019 local terms energy: -125.370755 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -604.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.751120 (E_RNA) where: Base-Base interactions energy: -443.041 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.000 local terms energy: -161.709223 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -593.127572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489016 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -163.351 Base-Backbone interact. energy: -1.161 local terms energy: -162.422249 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.198467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.586918 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.043 local terms energy: -162.995435 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -587.678262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937721 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.013374 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -575.067045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201856 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.242 local terms energy: -150.275457 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855910 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -162.326 Base-Backbone interact. energy: 0.257 local terms energy: -155.161223 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -555.126655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965401 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -149.639 Base-Backbone interact. energy: -1.046 local terms energy: -147.316490 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -555.609094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026330 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.077 local terms energy: -134.769265 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -48.873 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -466.658494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572352 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.115 local terms energy: -117.984641 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -540.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250346 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.059 local terms energy: -137.689378 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -601.783957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958060 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.575 local terms energy: -156.969002 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.604647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803462 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.478 local terms energy: -161.371808 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.569 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -582.607194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892906 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.009 local terms energy: -161.108530 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -579.649134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.649134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011864 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.291 local terms energy: -143.599253 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -51.222 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.011352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492616 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.282 local terms energy: -148.871132 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.084684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453042 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.581265 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -553.367503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211420 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.002 local terms energy: -148.777986 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -559.569596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043586 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.395 local terms energy: -147.354968 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -471.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881086 (E_RNA) where: Base-Base interactions energy: -351.649 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.201 local terms energy: -126.031097 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118200 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.419 local terms energy: -135.462404 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.452 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402470 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.003 local terms energy: -159.350573 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -51.002 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: 390 Temperature: 0.950000 Total energy: -603.740804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046636 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.289 local terms energy: -162.874211 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.590326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996944 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -162.418991 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -591.688920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867137 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.150215 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.266670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693348 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.830 local terms energy: -150.647033 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.351607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762924 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -138.861796 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -553.321558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732911 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.123 local terms energy: -127.808522 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -566.514268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960247 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.001 local terms energy: -148.359085 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -537.444397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223195 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.058 local terms energy: -139.664387 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -484.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054713 (E_RNA) where: Base-Base interactions energy: -361.370 where: short stacking energy: -131.950 Base-Backbone interact. energy: 2.022 local terms energy: -129.707422 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 4.402 (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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.372259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569836 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.345906 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.315421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473230 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.043 local terms energy: -158.326944 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -598.491652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.032636 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -165.558075 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.859 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -580.449289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606105 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.005 local terms energy: -154.901313 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.133 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -568.101595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.101595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458711 (E_RNA) where: Base-Base interactions energy: -411.510 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.002 local terms energy: -158.976102 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -575.387288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553992 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.003 local terms energy: -164.654179 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -566.068604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974968 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.211 local terms energy: -157.076904 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -546.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068348 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.003 local terms energy: -137.949890 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.661 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -537.744815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450568 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.003 local terms energy: -142.237054 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.215 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -462.686572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.574844 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -132.977 Base-Backbone interact. energy: 0.084 local terms energy: -111.018881 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -598.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013783 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -165.149843 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623277 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.000 local terms energy: -164.710962 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -590.298032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804029 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.212 local terms energy: -161.919637 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.481 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.922991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182225 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.002 local terms energy: -145.590863 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -566.281182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577934 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.002 local terms energy: -155.786758 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -45.972 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -568.328841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612846 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.002 local terms energy: -148.753591 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -555.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213676 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.282 local terms energy: -162.993376 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.309 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -550.164095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594426 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.149 local terms energy: -149.165257 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864013 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.004 local terms energy: -147.567840 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -471.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.037758 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.026 local terms energy: -128.179080 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -36.508 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.380392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560669 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.041 local terms energy: -166.478679 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.547 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -600.907503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114456 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.175 local terms energy: -159.926639 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793428 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.165 local terms energy: -158.926980 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -569.242708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465916 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.000 local terms energy: -144.439762 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -562.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053368 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.301 local terms energy: -154.620319 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.072708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358856 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.002 local terms energy: -158.082084 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -545.920136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477838 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.001 local terms energy: -138.104884 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -541.787624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.787624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250610 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.150 local terms energy: -141.123240 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 1.463 (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: 393 Temperature: 1.300000 Total energy: -560.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151850 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.289 local terms energy: -151.958395 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -480.712714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.712714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.920264 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.368 local terms energy: -122.862981 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.055924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348089 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.412 local terms energy: -169.005452 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.689 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -597.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.989046 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.437477 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.802 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -598.865734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.265708 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.001 local terms energy: -167.846801 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.147 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -569.144931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.144931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312648 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.044 local terms energy: -144.708942 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.392502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641574 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.005 local terms energy: -155.276282 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.249 (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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550867 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.122 local terms energy: -149.253568 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -548.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557182 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.012 local terms energy: -138.008008 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.364528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666174 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.046 local terms energy: -137.972904 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -47.022 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -555.431693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771841 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.000 local terms energy: -140.438032 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -49.111 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -477.666084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.666084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011624 (E_RNA) where: Base-Base interactions energy: -361.717 where: short stacking energy: -130.630 Base-Backbone interact. energy: 0.302 local terms energy: -120.596227 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -600.483957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657370 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.399341 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.927 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -599.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263483 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.123 local terms energy: -155.526070 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -594.799678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097192 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.000 local terms energy: -161.064033 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -52.082 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.538316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142420 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.002 local terms energy: -164.698737 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.251 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -572.205682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684292 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.001 local terms energy: -152.773013 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -567.132634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478700 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.001 local terms energy: -149.270813 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -544.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835737 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.100 local terms energy: -135.077036 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468345 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.212 local terms energy: -145.405153 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.769560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557568 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.582 local terms energy: -141.514126 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.331 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -485.264834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.264834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216803 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.089 local terms energy: -131.452224 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.850908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048632 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.000 local terms energy: -167.132073 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -591.743126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445100 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.003 local terms energy: -161.482605 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.515 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.557396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642679 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.006 local terms energy: -161.376957 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.817 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354153 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.042 local terms energy: -150.036399 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -51.120 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -577.024074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401502 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.321 local terms energy: -154.926594 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -569.145940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421834 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.041 local terms energy: -157.350711 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -564.677218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816388 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.002 local terms energy: -152.524834 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -536.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519758 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.027 local terms energy: -139.658057 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -548.792020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.792020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403343 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.003 local terms energy: -136.940627 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -467.291745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.291745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.255090 (E_RNA) where: Base-Base interactions energy: -347.564 where: short stacking energy: -122.673 Base-Backbone interact. energy: 3.094 local terms energy: -125.784775 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.665 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.560972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846520 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.239 local terms energy: -166.013998 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -592.190752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462107 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.084 local terms energy: -162.267202 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -600.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727323 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -161.633582 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -579.378645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604656 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.023 local terms energy: -158.444622 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -51.001 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491142 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.467944 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -565.868188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601640 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.439 local terms energy: -150.225335 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086157 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.001 local terms energy: -150.636878 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -560.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979423 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.258 local terms energy: -136.554058 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -545.292290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905146 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.003 local terms energy: -148.772490 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -49.208 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -481.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969239 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.109 local terms energy: -136.564435 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -601.870050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155628 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.576 local terms energy: -163.994594 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.358712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682161 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.000 local terms energy: -157.562222 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.620378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018704 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.000 local terms energy: -160.606075 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -584.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920054 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.002 local terms energy: -152.939479 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.576304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971163 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.088 local terms energy: -159.248778 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.223 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -554.863335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050306 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.001 local terms energy: -150.867936 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.163 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -565.379826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658848 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.001 local terms energy: -150.824637 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.328811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807210 (E_RNA) where: Base-Base interactions energy: -408.670 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.006 local terms energy: -147.131325 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -557.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013894 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.001 local terms energy: -148.953826 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -476.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324167 (E_RNA) where: Base-Base interactions energy: -347.226 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.009 local terms energy: -132.089138 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.026 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -598.214616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344564 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.545955 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.200763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297937 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.008 local terms energy: -164.752952 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.279 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -591.917189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127165 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.724179 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787975 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.304 local terms energy: -163.625452 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.636 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -576.180722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296165 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.331 local terms energy: -147.784029 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -560.274042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886389 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.001 local terms energy: -150.649353 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.657431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098669 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.003 local terms energy: -154.324819 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -551.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.421925 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.002 local terms energy: -135.961496 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -560.771343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226168 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -146.266439 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -470.374411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.374411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533043 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -128.293 Base-Backbone interact. energy: -0.664 local terms energy: -127.212108 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.167815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509496 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.001 local terms energy: -164.235956 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.196 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -590.345846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.345846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742463 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.000 local terms energy: -160.427111 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.528 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -586.531865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041926 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.002 local terms energy: -155.610327 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.948 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -580.702488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082804 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.001 local terms energy: -149.707187 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.382584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657630 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.320 local terms energy: -152.433514 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -46.518 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -576.165190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405827 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.002 local terms energy: -155.561866 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.123 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -558.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146750 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.007 local terms energy: -152.033287 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.090 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -544.036907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.036907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.690616 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.051 local terms energy: -139.321755 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -44.659 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -550.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773164 (E_RNA) where: Base-Base interactions energy: -401.304 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.168 local terms energy: -149.301448 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -454.142160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.142160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.205835 (E_RNA) where: Base-Base interactions energy: -337.476 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.006 local terms energy: -119.724289 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.910544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.002604 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.123 local terms energy: -169.223590 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -596.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032977 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -161.545739 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -576.266549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377075 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.122 local terms energy: -156.736736 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140319 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.003 local terms energy: -155.808020 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -570.695494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640227 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.075 local terms energy: -159.666505 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.394931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012955 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.004 local terms energy: -152.495945 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.376 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -563.085306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310124 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.044 local terms energy: -150.425355 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -553.192278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491870 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -151.349 Base-Backbone interact. energy: 0.253 local terms energy: -144.726372 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -546.706381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278194 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.002 local terms energy: -143.492439 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.383 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -470.293472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.293472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562211 (E_RNA) where: Base-Base interactions energy: -360.025 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.102 local terms energy: -113.434646 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640046 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.000 local terms energy: -171.901979 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.846 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -592.476352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728285 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.296 local terms energy: -157.350650 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.908 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: 402 Temperature: 1.000000 Total energy: -586.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752896 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.244 local terms energy: -163.496816 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.846 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: 402 Temperature: 1.050000 Total energy: -587.664292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142174 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -153.893496 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -564.187954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633423 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.280 local terms energy: -147.842699 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -570.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092147 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.582 local terms energy: -141.473645 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -554.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239137 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.853 local terms energy: -151.556749 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900702 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.541 local terms energy: -150.228915 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.566728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884853 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.004 local terms energy: -141.732049 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -459.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729119 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.134 local terms energy: -121.046865 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.752928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.752928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883677 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.179 local terms energy: -165.789071 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -52.233 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987831 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.607 local terms energy: -163.503408 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.073556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320325 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.159 local terms energy: -152.015726 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.421 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -586.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767187 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -163.291 Base-Backbone interact. energy: 0.134 local terms energy: -155.304026 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.903 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -570.368821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132717 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.157 local terms energy: -145.491630 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.594395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758652 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -152.433399 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.627 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -556.529404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117183 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.303 local terms energy: -138.041890 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -49.471 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: 403 Temperature: 1.250000 Total energy: -541.641921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932189 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.002 local terms energy: -131.627694 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -544.027995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741850 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.001 local terms energy: -147.454386 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -447.278835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.454849 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -119.463 Base-Backbone interact. energy: 1.909 local terms energy: -124.567558 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.482381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729422 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.213 local terms energy: -161.101512 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.106481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.106481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615518 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.361 local terms energy: -164.413189 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.334 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.658629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863235 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -163.621 Base-Backbone interact. energy: 0.728 local terms energy: -162.716789 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.109498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496510 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.042 local terms energy: -150.928132 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -576.999237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243589 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.634120 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.244 (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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -582.234438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423906 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.000 local terms energy: -156.805154 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -548.666830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.666830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126731 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -135.908640 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -553.199917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.496819 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.420 local terms energy: -143.977264 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -529.647956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.647956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.072288 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.006 local terms energy: -129.652389 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -44.493 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -484.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.396146 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.175 local terms energy: -119.001876 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -38.499 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.096075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327633 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -171.855 Base-Backbone interact. energy: -1.304 local terms energy: -164.078108 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -592.161391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458946 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -159.848654 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -586.432189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785650 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.001 local terms energy: -159.704599 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -584.378520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567602 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.280 local terms energy: -147.433195 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -581.883384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962559 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.000 local terms energy: -153.536462 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.673 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -571.965502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154972 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.002 local terms energy: -153.158207 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -572.891071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145335 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.745630 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.415 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: 405 Temperature: 1.250000 Total energy: -551.647553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220001 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -160.847 Base-Backbone interact. energy: 2.348 local terms energy: -141.535592 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -553.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905984 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.002 local terms energy: -138.175923 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -479.068170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.068170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432885 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.245 local terms energy: -114.471925 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 3.365 (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: 406 Temperature: 0.900000 Total energy: -614.598803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928721 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -175.826617 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.961487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542939 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.002 local terms energy: -154.053951 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.924 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -589.245483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442835 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.355 local terms energy: -155.238129 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -593.701595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076931 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.123 local terms energy: -161.262154 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.549685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196873 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.281 local terms energy: -153.438668 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -586.400942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.400942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969146 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.002 local terms energy: -161.656994 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.352 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -563.827452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.205142 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.003 local terms energy: -141.459172 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -549.421296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783042 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.667 local terms energy: -132.042218 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -471.579584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.579584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.665418 (E_RNA) where: Base-Base interactions energy: -346.535 where: short stacking energy: -124.984 Base-Backbone interact. energy: -0.333 local terms energy: -128.797003 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -526.732814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871099 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.127 local terms energy: -135.215290 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -608.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.979198 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.002 local terms energy: -177.598063 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.517 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.984473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461624 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.004 local terms energy: -159.668578 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.899 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.936691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363474 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.000 local terms energy: -154.820755 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -577.356567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979291 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.369992 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.068510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411003 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -155.140 Base-Backbone interact. energy: 0.018 local terms energy: -149.954185 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.652959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067433 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -155.350 Base-Backbone interact. energy: 0.537 local terms energy: -149.831186 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.494 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: 407 Temperature: 1.200000 Total energy: -560.931920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223125 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.000 local terms energy: -146.288290 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -472.609141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.609141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068717 (E_RNA) where: Base-Base interactions energy: -350.274 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.228 local terms energy: -125.566262 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -529.881859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106013 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.609 local terms energy: -138.169147 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -541.957842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422034 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.002 local terms energy: -143.612298 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -608.193211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595721 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.044 local terms energy: -170.223762 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -596.948967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081853 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -158.682346 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -584.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949443 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.008 local terms energy: -154.172813 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313481 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.167 local terms energy: -150.421269 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.713 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -574.594816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920056 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.002 local terms energy: -151.322177 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.847624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357156 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.010 local terms energy: -160.819317 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -574.322552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987703 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.001 local terms energy: -150.560412 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -468.443650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.443650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355303 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -124.133 Base-Backbone interact. energy: 0.590 local terms energy: -113.721023 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 2.912 (S_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: 408 Temperature: 1.300000 Total energy: -549.788046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102869 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.002 local terms energy: -139.616490 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -492.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533149 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.717 local terms energy: -124.559677 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483447 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.074 local terms energy: -167.301462 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -595.967081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.967081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282614 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.041 local terms energy: -161.913987 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.816 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: 409 Temperature: 1.000000 Total energy: -587.584137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948572 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.490 local terms energy: -158.844381 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.919 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.098545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301876 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.041 local terms energy: -158.275973 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -577.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646584 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.141 local terms energy: -149.727206 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -51.089 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.243009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423938 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.199 local terms energy: -150.238491 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -552.049858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759547 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.102 local terms energy: -135.837686 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -50.569 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.068559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558220 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.002 local terms energy: -151.097322 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -437.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.919860 (E_RNA) where: Base-Base interactions energy: -323.432 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.481 local terms energy: -122.006858 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -535.665221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178574 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.415 local terms energy: -133.390251 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -605.749774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817339 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -168.166157 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -52.355 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.764132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.764132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970036 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.280 local terms energy: -164.289513 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.363 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -591.392835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481834 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.773 local terms energy: -159.964224 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -574.758607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406012 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.577 local terms energy: -154.857981 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -575.473560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938726 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -164.042 Base-Backbone interact. energy: 1.853 local terms energy: -151.707363 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -566.251643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649356 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -141.247694 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -562.934731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357780 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.006 local terms energy: -154.514816 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -565.323644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605661 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -151.020473 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -549.008776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565935 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.006 local terms energy: -141.324321 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -441.142697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.142697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.449636 (E_RNA) where: Base-Base interactions energy: -340.516 where: short stacking energy: -117.716 Base-Backbone interact. energy: 0.109 local terms energy: -105.108717 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.252679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419967 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.157 local terms energy: -160.547621 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.900365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143748 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.304 local terms energy: -163.717107 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.194555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530127 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.042 local terms energy: -164.883205 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -579.811230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098709 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.002 local terms energy: -154.616073 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -579.326545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533097 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -150.457878 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -46.560 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.866833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287683 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.000 local terms energy: -160.877370 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -559.772640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196484 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.016 local terms energy: -132.728347 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.727 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: 411 Temperature: 1.250000 Total energy: -539.657893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.657893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.388299 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.290 local terms energy: -141.701824 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -542.562048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.562048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.162738 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.002 local terms energy: -155.031340 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.185 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -438.497617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962589 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -117.009 Base-Backbone interact. energy: 0.031 local terms energy: -123.311349 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 5.465 (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: 412 Temperature: 0.900000 Total energy: -609.641757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874644 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.123 local terms energy: -165.106655 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831694 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -168.156305 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -580.359603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684633 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.001 local terms energy: -143.072453 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -572.249123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509182 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.003 local terms energy: -157.336933 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -579.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200907 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.156 local terms energy: -157.950281 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -571.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.550686 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.075 local terms energy: -142.742394 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.343636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567666 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.003 local terms energy: -143.073937 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.221 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -560.766982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226921 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.877 local terms energy: -152.041088 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -544.964669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.251329 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.595 local terms energy: -143.948637 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -429.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.577574 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.872 local terms energy: -113.726745 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -604.394922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541325 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.002 local terms energy: -169.276677 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.761 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -594.439996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795714 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.003 local terms energy: -154.799327 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.184498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410983 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.123 local terms energy: -163.194392 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -580.146699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223831 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.002 local terms energy: -153.481865 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.785478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502291 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.164 local terms energy: -158.549969 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -569.328500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570484 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.861 local terms energy: -148.576291 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.552277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.552277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014756 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -148.126692 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -548.558624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997484 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -152.175 Base-Backbone interact. energy: 2.556 local terms energy: -146.451215 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -547.670803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.927543 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.001 local terms energy: -134.120714 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -444.415655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.415655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.584317 (E_RNA) where: Base-Base interactions energy: -322.242 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.105 local terms energy: -126.237511 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -601.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957279 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.000 local terms energy: -159.424931 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.984 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.142175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537185 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.009 local terms energy: -167.754602 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.197 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.322984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379873 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.000 local terms energy: -161.053203 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -579.985105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594272 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.033027 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.063 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535396 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.001 local terms energy: -155.102103 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.975 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.971209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310814 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.007 local terms energy: -153.991660 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.191 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -558.824466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.824466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052020 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.043 local terms energy: -142.394461 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -552.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038395 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.003 local terms energy: -149.548090 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -564.402461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311504 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.000 local terms energy: -155.678257 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -451.739794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.739794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082854 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.659 local terms energy: -118.192103 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -611.180381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429166 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.004 local terms energy: -166.696401 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -593.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735761 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -159.900924 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.599796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928644 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.000 local terms energy: -164.033235 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -582.995903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379602 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.011 local terms energy: -156.818276 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.938766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461120 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.239 local terms energy: -163.281944 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -562.652942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163752 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.001 local terms energy: -149.193540 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -561.580174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.113228 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.294 local terms energy: -151.979086 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -556.767890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355900 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.008 local terms energy: -140.941572 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -550.098297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684212 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.001 local terms energy: -146.937741 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -456.850672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.850672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717973 (E_RNA) where: Base-Base interactions energy: -351.724 where: short stacking energy: -127.694 Base-Backbone interact. energy: 0.070 local terms energy: -107.063980 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.450336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.598115 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.157 local terms energy: -161.793135 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -604.329738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513196 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.042 local terms energy: -169.575335 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -594.129237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611017 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -163.797794 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.333 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: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -583.515221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977874 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.122728 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.173 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -570.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521934 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.157 local terms energy: -144.970068 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.335627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753634 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.044 local terms energy: -147.448877 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.115 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.687224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805780 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.044 local terms energy: -131.534698 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -531.474802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.308160 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.011 local terms energy: -141.421689 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -44.607 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -544.415901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964982 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.001 local terms energy: -143.375214 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.184 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -475.295987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.295987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297378 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -127.826 Base-Backbone interact. energy: 1.515 local terms energy: -129.739806 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.843498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008141 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.005 local terms energy: -163.253853 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.643021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081952 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.341 local terms energy: -156.683824 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.541 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.868407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032219 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -164.831474 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.572 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.379790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574037 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.007 local terms energy: -146.957196 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -45.218 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -578.737582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251648 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -162.096 Base-Backbone interact. energy: 0.132 local terms energy: -151.167630 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.379 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -583.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834013 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.002 local terms energy: -155.252525 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -558.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219903 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.165 local terms energy: -143.167618 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -556.975791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354173 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -146.512849 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -536.964932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.236074 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.001 local terms energy: -144.252117 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -498.452754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.452754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285135 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -130.284 Base-Backbone interact. energy: 2.245 local terms energy: -133.804549 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -601.492688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707174 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.290 local terms energy: -163.200162 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.214 (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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -593.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130061 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.239 local terms energy: -162.321070 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -588.672605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147092 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.585 local terms energy: -158.604970 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.794 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.972104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077849 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.003 local terms energy: -152.010459 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.106 (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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313146 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.042 local terms energy: -154.260676 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -567.151873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641298 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.024 local terms energy: -152.953594 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -545.257374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.257374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496203 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.002 local terms energy: -146.692712 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -542.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517076 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.001 local terms energy: -137.823163 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -537.252910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452243 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.005 local terms energy: -124.968150 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -483.972308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.045131 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -133.711 Base-Backbone interact. energy: 2.809 local terms energy: -118.480076 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 2.073 (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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.104087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284527 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.000 local terms energy: -164.162393 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -602.096355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384187 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.490090 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.359 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -587.580342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738722 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.241 local terms energy: -160.185140 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.025575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127236 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.577 local terms energy: -155.522914 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -577.888751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475783 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.131 local terms energy: -153.340621 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -574.971509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891276 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -158.845 Base-Backbone interact. energy: 0.120 local terms energy: -157.598741 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.407 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -555.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617617 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.301 local terms energy: -135.813485 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -546.913499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.444781 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.010 local terms energy: -147.335243 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -529.442339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.857125 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -149.598 Base-Backbone interact. energy: 0.575 local terms energy: -122.685227 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -463.858733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.858733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.298964 (E_RNA) where: Base-Base interactions energy: -345.749 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.385 local terms energy: -123.165348 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -36.875 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -604.164235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483708 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.321 local terms energy: -169.105051 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.693 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: 420 Temperature: 0.950000 Total energy: -594.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.125092 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.002 local terms energy: -162.703264 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.999734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303911 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.008 local terms energy: -162.621231 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.688 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.750407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375795 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -156.588095 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.645373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968033 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.006 local terms energy: -161.570453 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.016 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -567.393422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921208 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.095 local terms energy: -154.064807 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -560.078162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255882 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.001 local terms energy: -140.861404 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.650 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -544.836413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534254 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.056 local terms energy: -135.358322 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -494.121625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.125169 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -145.911 Base-Backbone interact. energy: 1.339 local terms energy: -126.698539 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -511.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829377 (E_RNA) where: Base-Base interactions energy: -379.844 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.041 local terms energy: -131.943888 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063795 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -168.652654 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.456 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -612.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466229 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.241 local terms energy: -175.153179 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.639 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114258 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.867050 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -577.353598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759791 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.217 local terms energy: -156.330182 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -574.228112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526188 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.014 local terms energy: -153.455843 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -559.166922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352486 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.006 local terms energy: -151.877843 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -547.557900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998148 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.472 local terms energy: -137.644415 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -545.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034948 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.128 local terms energy: -144.135536 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -483.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171331 (E_RNA) where: Base-Base interactions energy: -359.892 where: short stacking energy: -133.743 Base-Backbone interact. energy: 3.098 local terms energy: -130.376485 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -541.080382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671843 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.003 local terms energy: -150.817827 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -46.468 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.857969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.154988 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.513242 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.427 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -594.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679057 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.158 local terms energy: -156.017724 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -591.713875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012804 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.003 local terms energy: -155.745775 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.101 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: 422 Temperature: 1.050000 Total energy: -581.041427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440137 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.003 local terms energy: -161.116407 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -574.553406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931256 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -158.920 Base-Backbone interact. energy: 2.008 local terms energy: -150.360314 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.947824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507005 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.585 local terms energy: -154.892737 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.111473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454940 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.098 local terms energy: -132.642960 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -548.533759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069623 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.321 local terms energy: -129.919609 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -531.660279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207166 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.135 local terms energy: -132.633690 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -44.179 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -489.111271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.111271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059932 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -131.061 Base-Backbone interact. energy: 2.676 local terms energy: -124.007950 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383134 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.005 local terms energy: -167.512080 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.135 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.890760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159987 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.005 local terms energy: -159.272952 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.686342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257438 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.002 local terms energy: -169.160248 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.369951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703043 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.842190 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -574.038143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327986 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -156.842 Base-Backbone interact. energy: 2.736 local terms energy: -149.691152 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -551.264277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.264277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559309 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -156.929 Base-Backbone interact. energy: 0.371 local terms energy: -127.507090 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -49.312 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -557.960200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556915 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.003 local terms energy: -140.653088 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -550.122028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806873 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.217 local terms energy: -141.344184 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.869 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -555.639996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884650 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.002 local terms energy: -138.036210 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -503.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924149 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -134.848 Base-Backbone interact. energy: 1.116 local terms energy: -133.418602 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -596.363034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447900 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.005 local terms energy: -159.061092 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -596.788939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985498 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.201 local terms energy: -158.029241 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -587.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007717 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -159.060 Base-Backbone interact. energy: 0.597 local terms energy: -163.177673 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.592335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980703 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.166 local terms energy: -151.041855 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.325663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425073 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -151.575793 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -556.664229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789692 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.305 local terms energy: -142.692966 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -553.345832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.345832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634777 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.734 local terms energy: -149.128750 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -555.947857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528643 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.386 local terms energy: -152.354445 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -550.879798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493559 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.043 local terms energy: -137.447961 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -45.384 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -514.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667991 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.487 local terms energy: -134.343175 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.439926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477611 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.004 local terms energy: -169.326796 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.247042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439978 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.292 local terms energy: -155.348484 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.382 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -578.919334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350290 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.575 local terms energy: -151.315791 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.986281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107889 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.331 local terms energy: -148.269982 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.696388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202412 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.008 local terms energy: -150.183295 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -571.662682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827123 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.863 local terms energy: -152.761728 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.964 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -556.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206580 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.001 local terms energy: -143.344151 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -45.837 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -564.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594390 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.361 local terms energy: -149.680114 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.454 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -560.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997062 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.189 local terms energy: -149.422065 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -508.806161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146480 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -139.534 Base-Backbone interact. energy: 1.811 local terms energy: -127.116982 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -603.216199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742058 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.003 local terms energy: -166.753740 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -595.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823196 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.156 local terms energy: -158.884052 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -589.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246969 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.924634 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.686001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911834 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.004 local terms energy: -151.292811 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -581.241431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.946714 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.003 local terms energy: -154.977556 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.338 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -579.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801683 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.009 local terms energy: -151.538799 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.094 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -551.883524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.223227 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.018 local terms energy: -152.293093 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.284 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.587070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434721 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.022 local terms energy: -153.900796 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.327 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -539.616009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929643 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.212 local terms energy: -140.500061 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -47.054 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -500.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.380966 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.357 local terms energy: -124.781810 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -599.707741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897593 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.002 local terms energy: -163.935053 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.084696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232034 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.294 local terms energy: -156.885948 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -591.441729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.870995 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.173 local terms energy: -159.976267 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -584.901271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108198 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -159.307788 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -574.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141987 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.042 local terms energy: -152.268032 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -566.918955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.227979 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -148.895835 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -555.906000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247703 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.889 local terms energy: -141.744413 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.416 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -549.674616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.674616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151532 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.214 local terms energy: -150.185234 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.554 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -544.870017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485407 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.001 local terms energy: -134.308440 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -479.881642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226560 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.641 local terms energy: -122.809284 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -38.375 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.597885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688790 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.043 local terms energy: -172.805648 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.335262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622354 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.158 local terms energy: -156.438414 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143385 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -150.922270 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -584.537513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039590 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.706 local terms energy: -159.199619 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -576.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360518 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.129 local terms energy: -152.433622 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.927 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: 428 Temperature: 1.150000 Total energy: -563.141064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437680 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.003 local terms energy: -145.124454 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -577.509617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970710 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.042 local terms energy: -154.699509 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043425 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.011 local terms energy: -142.944867 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -534.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330627 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.003 local terms energy: -128.784978 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -477.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553406 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.741 local terms energy: -115.873735 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -594.661274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784604 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.000 local terms energy: -160.831083 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -594.249658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518809 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.025 local terms energy: -164.419432 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -587.138001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399380 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.059 local terms energy: -153.973919 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.955025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228581 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.580002 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -579.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412206 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.814 local terms energy: -151.559111 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.643 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -572.928259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498630 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.291 local terms energy: -148.976536 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -559.273171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.273171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742671 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.122 local terms energy: -147.649447 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -546.324946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830532 (E_RNA) where: Base-Base interactions energy: -412.939 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.010 local terms energy: -133.881614 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -529.496804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.559578 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.042 local terms energy: -142.707914 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -45.947 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -473.360797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.360797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430526 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -123.724 Base-Backbone interact. energy: 1.484 local terms energy: -125.930488 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -595.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.378937 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.019 local terms energy: -159.772040 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -50.709 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -593.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583325 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.082 local terms energy: -157.035519 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.360 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.439294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630117 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -164.334 Base-Backbone interact. energy: 1.896 local terms energy: -161.111110 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.717 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -590.505305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603464 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.043 local terms energy: -159.936113 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.413824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732553 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.002 local terms energy: -153.251399 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -565.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747602 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.006 local terms energy: -151.845907 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -554.018977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200806 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.001 local terms energy: -143.615635 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.093 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -566.512068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648482 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.046 local terms energy: -147.198108 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -486.800002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.800002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187406 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -126.973 Base-Backbone interact. energy: 2.014 local terms energy: -123.748371 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.185 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -536.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.916375 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.531 local terms energy: -146.384599 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 2.383 (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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -605.288030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481689 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.008 local terms energy: -171.297071 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.527450 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -161.993794 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.754 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.045920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203525 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.077 local terms energy: -158.802481 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.713092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841731 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.157 local terms energy: -152.238174 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.945 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.312807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426222 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.239 local terms energy: -159.272979 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -552.966151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932689 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.305 local terms energy: -144.416068 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -552.641797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980117 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.001 local terms energy: -144.761366 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -560.679912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887716 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.205 local terms energy: -143.954253 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -470.553867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.553867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080489 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -130.050 Base-Backbone interact. energy: 1.777 local terms energy: -113.318360 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -532.104696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.674791 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.500 local terms energy: -142.545624 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -596.393718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788284 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -161.990537 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.695259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791214 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.813 local terms energy: -161.495581 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -585.423153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635314 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.041 local terms energy: -163.935131 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.899 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.210665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377241 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.020 local terms energy: -151.626568 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -52.291 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: 432 Temperature: 1.100000 Total energy: -574.249714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578992 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.042 local terms energy: -148.981851 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -548.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659845 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.036 local terms energy: -154.467938 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -556.443574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316693 (E_RNA) where: Base-Base interactions energy: -401.831 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.283 local terms energy: -155.202485 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -534.615497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.615497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984742 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.005 local terms energy: -134.335237 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -549.237302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361201 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.217 local terms energy: -129.770080 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -456.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059104 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -123.462 Base-Backbone interact. energy: 0.712 local terms energy: -110.357859 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -602.417765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649605 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.000 local terms energy: -161.813745 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -593.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650167 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.042 local terms energy: -159.030289 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -593.556720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643579 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.004 local terms energy: -169.953619 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -581.060686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460037 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.291 local terms energy: -148.003540 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -571.295031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682376 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.209 local terms energy: -146.878259 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -564.963730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432517 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.000 local terms energy: -148.853498 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -540.797670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885920 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.134 local terms energy: -135.329113 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -555.726121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977076 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.004 local terms energy: -133.548801 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -522.715299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864258 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.001 local terms energy: -125.959303 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -487.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867624 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -128.265 Base-Backbone interact. energy: 5.929 local terms energy: -122.412557 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -599.239606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443085 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.000 local terms energy: -161.470503 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.364 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -591.004255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343889 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -163.140633 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.517809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660795 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.123 local terms energy: -161.379948 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.097682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.097682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622100 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.003 local terms energy: -164.219966 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -564.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315025 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.007 local terms energy: -149.997411 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -563.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380964 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.243 local terms energy: -142.471169 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -48.504 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -560.118489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494981 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.009 local terms energy: -155.905833 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -536.085815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607275 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -146.585 Base-Backbone interact. energy: 1.030 local terms energy: -138.829476 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.647 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -477.833372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.833372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217561 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.126 local terms energy: -125.009768 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -526.650134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698966 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.002 local terms energy: -135.963187 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -599.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663913 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.000 local terms energy: -170.551740 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -50.621 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -591.635953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968415 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.005 local terms energy: -163.063870 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.580628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188607 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.395 local terms energy: -148.762500 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.285 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.102319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897095 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.302 local terms energy: -154.438350 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.795 (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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -564.185436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506206 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.008 local terms energy: -152.278121 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -561.753160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947297 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.794739 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.178965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.178965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596764 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.239 local terms energy: -143.828123 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -494.868933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.868933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253459 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.203 local terms energy: -133.426660 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -38.154 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -520.891112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.891112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082282 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -136.827 Base-Backbone interact. energy: 0.216 local terms energy: -126.896716 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -524.024560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785134 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.638 local terms energy: -133.238732 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -49.093 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342782 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -168.752819 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -604.028443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125847 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.076 local terms energy: -168.768127 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.270 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: 436 Temperature: 1.000000 Total energy: -590.541467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910292 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.023 local terms energy: -166.740796 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331258 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.005 local terms energy: -156.499642 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -563.828107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234244 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.001 local terms energy: -150.282375 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -551.024539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.511091 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.002 local terms energy: -147.333700 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -46.391 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -559.930084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.666343 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.134 local terms energy: -155.767942 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.000 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -487.441288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.441288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240629 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.463 local terms energy: -123.559240 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -534.692460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104731 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.083 local terms energy: -142.265796 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.232 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: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -525.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012174 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.716 local terms energy: -142.366818 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -602.656966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932326 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -164.756130 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.586 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: 437 Temperature: 0.950000 Total energy: -596.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227018 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.003 local terms energy: -159.585042 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.142639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277789 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.000 local terms energy: -153.819770 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.281339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398048 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -160.510792 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -577.060494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398083 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.001 local terms energy: -160.490158 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.822 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: 437 Temperature: 1.150000 Total energy: -568.353088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849524 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.164 local terms energy: -149.690358 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -551.802909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399127 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.001 local terms energy: -148.483417 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -545.123167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607834 (E_RNA) where: Base-Base interactions energy: -400.950 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.135 local terms energy: -144.522221 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -484.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118754 (E_RNA) where: Base-Base interactions energy: -358.228 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.810 local terms energy: -127.080368 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -522.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.931975 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.499 local terms energy: -128.441617 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.590294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855387 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.000 local terms energy: -162.757805 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.161367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347371 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.362 local terms energy: -161.961726 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.186 (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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611946 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.240 local terms energy: -170.978750 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.286939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518932 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.042 local terms energy: -157.706624 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -48.365 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -581.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581188 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.570963 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -47.789 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -568.117622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.231349 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.125 local terms energy: -151.581091 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.418 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -554.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440776 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.216 local terms energy: -141.640243 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -534.957996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179833 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.467 local terms energy: -135.277314 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -8.928 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -539.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843768 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.005 local terms energy: -140.861348 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -478.214262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970564 (E_RNA) where: Base-Base interactions energy: -361.467 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.524 local terms energy: -118.978753 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -600.141143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360766 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.217 local terms energy: -159.884493 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -590.916225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978633 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -151.087383 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -588.189735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690437 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -156.964604 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.571 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -583.332821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540550 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.470 local terms energy: -148.177917 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556288 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.075 local terms energy: -153.861055 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -557.013700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.134927 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.059 local terms energy: -140.335963 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -549.032802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.032802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459411 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.009 local terms energy: -149.303736 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -554.382109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694798 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.002 local terms energy: -137.695807 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -527.304951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830440 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.631 local terms energy: -133.942705 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -43.340 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -446.178245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.476108 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.162 local terms energy: -127.719678 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -39.386 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -603.247032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415752 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.000 local terms energy: -165.385809 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.090 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: 440 Temperature: 0.950000 Total energy: -600.148568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491279 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.916392 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -593.127407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302046 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.001 local terms energy: -156.913429 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -579.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838144 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.042 local terms energy: -154.155732 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.807 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -583.350420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769462 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.006 local terms energy: -167.749054 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.488717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.595167 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.050 local terms energy: -139.354855 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -563.421969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435708 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.001 local terms energy: -150.584889 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -550.209496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.209496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294257 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.259 local terms energy: -146.349405 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.278 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -476.102919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131898 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.511 local terms energy: -126.909997 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -531.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455852 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.019 local terms energy: -138.457591 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -44.500 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -599.930031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173758 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.003 local terms energy: -166.709222 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.834 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -588.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471061 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.002 local terms energy: -149.841136 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.986 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.635571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933433 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.003 local terms energy: -154.469774 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -574.835930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926350 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.043 local terms energy: -146.616633 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.403 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -574.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298303 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.002 local terms energy: -153.590337 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -554.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731026 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.021 local terms energy: -141.171064 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718528 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.363 local terms energy: -162.865642 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -546.235511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551020 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.363 local terms energy: -150.662807 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -457.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.635052 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.137 local terms energy: -126.158425 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -540.331977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509112 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.357 local terms energy: -147.206068 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -603.778573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038770 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.124 local terms energy: -164.336013 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -595.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124090 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.421594 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.026607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554286 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.123 local terms energy: -155.078815 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.337 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -579.972873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308643 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.001 local terms energy: -154.210221 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.120660 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.011 local terms energy: -151.164209 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -555.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.185492 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.762 local terms energy: -150.999195 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -558.225381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.225381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641902 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.042 local terms energy: -147.431044 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -560.982854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298672 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.043 local terms energy: -143.220884 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -536.663298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107703 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.034 local terms energy: -145.039426 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -45.500 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -472.331381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.976059 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.303 local terms energy: -122.129229 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.213741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356004 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.305 local terms energy: -171.564468 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -589.022981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295372 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.001 local terms energy: -165.844488 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -579.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973647 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.453 local terms energy: -155.622155 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.441218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921513 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.000 local terms energy: -158.019794 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.377 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: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -568.389425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785693 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -157.759 Base-Backbone interact. energy: 0.939 local terms energy: -151.176851 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -553.169772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423860 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.008 local terms energy: -143.836626 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -544.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895632 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.039 local terms energy: -142.659124 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.164 (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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -536.124721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407644 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.021 local terms energy: -139.806101 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -534.601136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357185 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.004 local terms energy: -141.342080 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -459.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.199218 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.097 local terms energy: -102.884947 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -593.344935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546196 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.001 local terms energy: -162.666376 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -591.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554931 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.327 local terms energy: -160.887030 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -589.438581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021964 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.003434 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.412 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -586.585859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.998036 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.575 local terms energy: -155.212813 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.559 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.256085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389800 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.005 local terms energy: -155.908325 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -560.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939574 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.004 local terms energy: -140.777727 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.884 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: 444 Temperature: 1.200000 Total energy: -552.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055769 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.006 local terms energy: -143.284213 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -533.497289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201188 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.006 local terms energy: -133.878238 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -534.675726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842788 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.002 local terms energy: -144.524649 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -463.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.184467 (E_RNA) where: Base-Base interactions energy: -344.823 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.390 local terms energy: -119.971467 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 1.505 (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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -603.968283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989466 (E_RNA) where: Base-Base interactions energy: -451.519 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.003 local terms energy: -152.467022 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.607145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973509 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.000 local terms energy: -162.132482 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.797557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074893 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.042 local terms energy: -151.842191 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -576.606058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078557 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.004 local terms energy: -162.390946 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -51.163 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.705918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.979059 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.280 local terms energy: -155.478165 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.772 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -559.069350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379242 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.002 local terms energy: -142.689142 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -551.491942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894048 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.007 local terms energy: -146.675545 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.702 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -538.837423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469884 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.024 local terms energy: -126.253275 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -523.848095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.848095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.473252 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.049 local terms energy: -130.928109 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -457.805380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.805380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.777310 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.101 local terms energy: -117.206522 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 5.972 (S_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: 446 Temperature: 0.900000 Total energy: -608.619125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.130450 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.000 local terms energy: -164.979971 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -615.363131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.363131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761810 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.001 local terms energy: -167.841709 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -51.486 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -578.785281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248809 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.006 local terms energy: -147.248363 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.991 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.841446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255456 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.220 local terms energy: -164.437290 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -566.214476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508635 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.003 local terms energy: -145.507883 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -563.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225088 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.010 local terms energy: -145.124771 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -556.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493583 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.009 local terms energy: -147.067112 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -530.213459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305808 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.043 local terms energy: -139.052016 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -45.324 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -548.700245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313458 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -136.846167 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -47.579 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -457.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.173782 (E_RNA) where: Base-Base interactions energy: -348.197 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.899 local terms energy: -115.077445 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -36.229 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: 447 Temperature: 0.900000 Total energy: -607.081351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210120 (E_RNA) where: Base-Base interactions energy: -444.554 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -162.655911 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.558095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749917 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.001 local terms energy: -163.816114 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.711399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845510 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.242 local terms energy: -156.484837 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -591.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266172 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.246 local terms energy: -159.238953 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.151143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233768 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.001 local terms energy: -154.223169 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.389700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660027 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.302 local terms energy: -152.197914 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.512037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317567 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.131 local terms energy: -152.279801 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -557.679488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087516 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.574 local terms energy: -144.949211 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -48.529 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -528.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177148 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.001 local terms energy: -129.011335 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -451.170864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.170864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019383 (E_RNA) where: Base-Base interactions energy: -340.721 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.070 local terms energy: -116.228054 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -33.793 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -598.176150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226794 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.041 local terms energy: -156.599373 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240355 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.001 local terms energy: -161.282270 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.624 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.567527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038304 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.003 local terms energy: -163.853449 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.616419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217068 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.354 local terms energy: -157.241412 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.601 (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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -574.003239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676870 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.012 local terms energy: -159.669061 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -565.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926438 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.011 local terms energy: -145.236134 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -567.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249278 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.216 local terms energy: -157.070581 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -547.947513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025162 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.005 local terms energy: -131.595326 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -552.462197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149877 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.587 local terms energy: -138.121152 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -451.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400454 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -129.312 Base-Backbone interact. energy: 0.027 local terms energy: -115.688524 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -32.213 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -608.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348079 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -165.426971 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.865779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058900 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.000 local terms energy: -167.067786 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -51.434 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -589.508341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643441 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.006 local terms energy: -155.107049 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.567 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.642055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017795 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.342394 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939536 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.010 local terms energy: -160.131942 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -565.077651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269133 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.594711 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.455954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174593 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.002 local terms energy: -153.826850 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -547.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362833 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.213 local terms energy: -139.255699 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -544.838433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156748 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.655 local terms energy: -132.687028 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -450.485098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.470688 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -125.260 Base-Backbone interact. energy: 2.250 local terms energy: -124.458659 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -603.498932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.604276 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.000 local terms energy: -158.759680 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -593.640236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.640236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.893858 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.000 local terms energy: -148.609906 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.351 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -590.262686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702350 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.001 local terms energy: -163.696140 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.448 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.450841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612123 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.002 local terms energy: -161.164988 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -579.210901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325773 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.002 local terms energy: -154.714192 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -571.786931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021643 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.166 local terms energy: -145.328749 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -548.328777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596722 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.239 local terms energy: -155.450726 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -554.803467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075563 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.003 local terms energy: -138.505161 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.813 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -550.959781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471372 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.001 local terms energy: -145.289104 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.512 (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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -461.622581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.913420 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -138.703 Base-Backbone interact. energy: 0.930 local terms energy: -116.770733 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.480711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790359 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.290 local terms energy: -160.810984 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.910 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -595.671646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282061 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -169.373533 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.243 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -582.186248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505332 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.578 local terms energy: -160.728554 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -587.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565016 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -169.270 Base-Backbone interact. energy: 2.535 local terms energy: -165.890179 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.388593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053549 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.012 local terms energy: -159.970875 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741097 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.034 local terms energy: -144.661255 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -553.405567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.405567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672655 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.001 local terms energy: -147.363793 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -552.092208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307656 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.058 local terms energy: -141.450431 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -553.651307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723911 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.006 local terms energy: -147.033594 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -465.843354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.843354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058106 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.240 local terms energy: -124.850412 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 3.215 (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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.305592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402409 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.012 local terms energy: -161.832480 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -596.692669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344850 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.026 local terms energy: -162.445636 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.679 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -592.347781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516250 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.599 local terms energy: -159.535894 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -580.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768333 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.001 local terms energy: -155.566615 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009070 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.261252 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.726 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -578.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401891 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.290 local terms energy: -143.523350 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.234 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -537.571103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667248 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.011 local terms energy: -135.780951 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -566.325921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665951 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.143 local terms energy: -151.242027 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -556.765055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082644 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.024 local terms energy: -156.726832 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -448.110736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.110736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.391213 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -128.664 Base-Backbone interact. energy: -1.879 local terms energy: -116.310473 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -598.228109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704921 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.041 local terms energy: -161.200628 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -608.076191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.076191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212632 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.198 local terms energy: -164.061259 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.976670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249554 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.023 local terms energy: -153.502728 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.976 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -583.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617859 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.008 local terms energy: -151.737001 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -582.738265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873288 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.005 local terms energy: -153.409929 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -561.524857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762442 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.004 local terms energy: -152.524604 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -565.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979394 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.042 local terms energy: -148.289320 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.514 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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -561.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946691 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.010 local terms energy: -151.420868 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -529.073336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316716 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.016 local terms energy: -128.436351 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -476.426463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342941 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -135.224 Base-Backbone interact. energy: 3.823 local terms energy: -132.440650 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -612.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.858922 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.001 local terms energy: -165.537304 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.237 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.980186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214166 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.002 local terms energy: -161.672464 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.526893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.526893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686057 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.000 local terms energy: -163.226446 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -582.895843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.150716 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -161.509 Base-Backbone interact. energy: 0.027 local terms energy: -153.324108 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.839 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -570.249495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679003 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.086 local terms energy: -142.839287 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -569.760608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913162 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.213 local terms energy: -147.714143 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.371763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842592 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.636 local terms energy: -147.730772 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -546.578921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835384 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -151.407 Base-Backbone interact. energy: 0.750 local terms energy: -142.653277 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -526.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502343 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.046 local terms energy: -126.571884 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -463.954257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.954257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739473 (E_RNA) where: Base-Base interactions energy: -344.429 where: short stacking energy: -125.816 Base-Backbone interact. energy: 0.450 local terms energy: -125.760973 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 5.785 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396676 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.084 local terms energy: -165.111826 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -599.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311202 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.239 local terms energy: -161.205633 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -592.159053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372917 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.296 local terms energy: -157.378263 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.201 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -587.051118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277495 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.246 local terms energy: -157.459324 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -574.931516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069447 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.006 local terms energy: -157.983313 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -556.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.656628 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.273 local terms energy: -153.657373 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -567.228673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474628 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.003 local terms energy: -145.566708 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.655056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049583 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.575 local terms energy: -150.285024 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -543.761932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971431 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.001 local terms energy: -131.331975 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -465.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272100 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.004 local terms energy: -115.032977 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.585838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.585838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914546 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.000 local terms energy: -160.052372 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.127848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402537 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.319391 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.531 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -585.655837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065314 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.124 local terms energy: -152.517716 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -597.284729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654352 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.615 local terms energy: -164.268361 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -573.113115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423546 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.780 local terms energy: -151.516700 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -565.666681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125430 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.012 local terms energy: -146.754428 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.892324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217002 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.004 local terms energy: -162.705363 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -544.159185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359047 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -139.395 Base-Backbone interact. energy: -1.201 local terms energy: -147.179078 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.134 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.060262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165086 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.001 local terms energy: -141.712511 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -463.662432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.958250 (E_RNA) where: Base-Base interactions energy: -341.055 where: short stacking energy: -123.607 Base-Backbone interact. energy: 2.355 local terms energy: -130.435415 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -601.787773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988295 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.290 local terms energy: -160.189680 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -597.012568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373712 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.003 local terms energy: -168.718695 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -598.602390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.602390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708616 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.000 local terms energy: -165.385490 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.816 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.647265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848981 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.002 local terms energy: -145.938998 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -578.948327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215885 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.002 local terms energy: -155.835990 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -561.242970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618251 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.022 local terms energy: -146.949742 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -561.727765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197360 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.200 local terms energy: -152.134244 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.200947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480528 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.122 local terms energy: -149.956055 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.109730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323040 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.024 local terms energy: -137.290235 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -458.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.245647 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.145 local terms energy: -122.194155 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -596.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236493 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.893750 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -607.486316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564519 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.002 local terms energy: -168.579251 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -591.417734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576092 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.002 local terms energy: -157.525065 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.352 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -579.454953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923504 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.004 local terms energy: -150.687026 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.734 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.201756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381377 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.293 local terms energy: -154.609822 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.420 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -578.383533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554067 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.003 local terms energy: -155.727887 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.100687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577807 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.000 local terms energy: -145.319546 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -544.732983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177457 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.001 local terms energy: -140.156822 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -547.068067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795148 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.023 local terms energy: -149.941539 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -450.899962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.899962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.385385 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -126.365 Base-Backbone interact. energy: -1.821 local terms energy: -114.689899 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 8.485 (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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -595.090037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264743 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.004 local terms energy: -163.525501 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -597.755624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125619 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -162.608732 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608188 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.005 local terms energy: -154.338944 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.628736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863853 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.286 local terms energy: -158.731969 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -573.421695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021550 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.041 local terms energy: -154.110183 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -557.284002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514846 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.519 local terms energy: -148.220853 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -549.150308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.150308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594757 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.001 local terms energy: -141.929865 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -553.744575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956019 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.002 local terms energy: -136.308336 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -536.824544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.824544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717598 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.026 local terms energy: -133.263359 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.685 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -451.586444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.586444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.945123 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -128.183 Base-Backbone interact. energy: -0.423 local terms energy: -105.348458 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -30.750 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -602.366442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680695 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.003 local terms energy: -156.602247 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.832 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: 460 Temperature: 0.950000 Total energy: -592.451234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651840 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.017 local terms energy: -155.406753 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.296 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: 460 Temperature: 1.000000 Total energy: -589.149978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608178 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.042 local terms energy: -166.404967 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -577.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952126 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -154.949751 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -569.152182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408652 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.606 local terms energy: -147.240377 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -46.329 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -571.778455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.778455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180514 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.007 local terms energy: -149.223874 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.449 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -561.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206279 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.043 local terms energy: -140.667770 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -552.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398025 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.006 local terms energy: -149.568514 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -529.538158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.046423 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.039 local terms energy: -129.964486 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -464.317115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792271 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -125.762 Base-Backbone interact. energy: 0.825 local terms energy: -114.695782 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.417 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.525238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.525238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742959 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.002 local terms energy: -169.917841 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.666217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054875 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.002 local terms energy: -160.099706 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.829897 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.290 local terms energy: -161.905918 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.105 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630558 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.042 local terms energy: -162.832799 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.710 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: 461 Temperature: 1.100000 Total energy: -573.338247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090777 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.714 local terms energy: -150.434393 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.545 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482088 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.239 local terms energy: -153.693077 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.509 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -551.675430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020366 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.578 local terms energy: -146.127712 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -550.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592293 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.002 local terms energy: -135.671449 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -542.546975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.546975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097230 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.519 local terms energy: -148.455208 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -470.525260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.470722 (E_RNA) where: Base-Base interactions energy: -362.874 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.405 local terms energy: -109.191190 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 1.945 (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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.816398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031065 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.003 local terms energy: -163.992082 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141686 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.279 local terms energy: -167.929016 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.724 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360293 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.001 local terms energy: -161.185322 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -584.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106613 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.042 local terms energy: -151.393483 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831751 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.241 local terms energy: -146.943883 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -564.789326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251786 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.240 local terms energy: -140.776826 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.562 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.747699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981095 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.263 local terms energy: -156.677642 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -550.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818523 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.382090 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -546.768825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452240 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.005 local terms energy: -149.356472 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -451.814195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.015836 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.618 local terms energy: -118.302617 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -599.205748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314042 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -167.390 Base-Backbone interact. energy: 0.860 local terms energy: -161.622476 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -593.702261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.702261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954115 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.001 local terms energy: -167.711518 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -588.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296060 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.006 local terms energy: -162.913834 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -581.145763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347038 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.002 local terms energy: -156.544579 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.410 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -582.697249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928337 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.532 local terms energy: -156.001260 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -560.788750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014401 (E_RNA) where: Base-Base interactions energy: -414.553 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.002 local terms energy: -146.459771 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.995 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -553.929363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283096 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -136.615999 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -562.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526565 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -156.086 Base-Backbone interact. energy: 0.363 local terms energy: -144.766656 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -562.268318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445062 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.001 local terms energy: -146.184689 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -453.377034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709967 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.160 local terms energy: -123.453773 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186057 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.003 local terms energy: -166.465507 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -51.775 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: 464 Temperature: 0.950000 Total energy: -588.453435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688106 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.358 local terms energy: -154.109374 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.409 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -582.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107752 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.401 local terms energy: -156.674036 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -583.546080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804015 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.293 local terms energy: -156.008211 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.905050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453760 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.041 local terms energy: -163.932241 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -567.466176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644683 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.290 local terms energy: -150.146616 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -47.936 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -573.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635474 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.001 local terms energy: -146.439912 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -552.350714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615758 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.075 local terms energy: -140.402331 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.242 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -539.522609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912799 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.010 local terms energy: -140.622749 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -447.204474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.204474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.088504 (E_RNA) where: Base-Base interactions energy: -333.605 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.007 local terms energy: -117.476645 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.173298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.429537 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.006 local terms energy: -162.406250 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.408 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -598.194545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378272 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.002 local terms energy: -164.980581 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -49.350 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: 465 Temperature: 1.000000 Total energy: -589.526518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119780 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.017 local terms energy: -157.629781 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -580.032111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432878 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.002 local terms energy: -158.033935 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.912 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -571.619887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728853 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.157 local terms energy: -153.475276 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -564.710755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168522 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.423 local terms energy: -146.116980 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -558.607724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023810 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.002 local terms energy: -138.311074 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -564.449259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524425 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.280 local terms energy: -148.753227 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -512.409309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.799958 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.008 local terms energy: -110.745426 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -447.680087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.271758 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -119.592 Base-Backbone interact. energy: -0.001 local terms energy: -104.939866 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.465557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806473 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.332 local terms energy: -165.206412 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -607.338658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707997 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.015960 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -592.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250369 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.983301 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.714 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -576.130895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503093 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.002 local terms energy: -152.276672 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -575.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728393 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.122 local terms energy: -151.138566 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152368 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.414 local terms energy: -157.947755 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -564.655583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.655583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057630 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.159 local terms energy: -154.681564 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -556.439336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268440 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.011 local terms energy: -150.660754 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.513 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -467.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917353 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -132.779 Base-Backbone interact. energy: 5.875 local terms energy: -124.677778 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -524.389276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.128576 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.002 local terms energy: -124.254558 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519909 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.360644 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -597.967495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423027 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.027 local terms energy: -164.764497 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -588.553763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978341 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.452 local terms energy: -161.336825 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -584.677926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084398 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -153.222685 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -569.021642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612141 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.031 local terms energy: -153.136990 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -567.391698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873817 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.003 local terms energy: -148.469115 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -558.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687982 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.007 local terms energy: -149.415564 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -567.165325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410064 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.211 local terms energy: -164.634730 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -468.710926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.710926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.082934 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -122.916 Base-Backbone interact. energy: 5.849 local terms energy: -120.449237 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -518.793970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471855 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.001 local terms energy: -138.351503 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_530-55b345fe_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -595.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012534 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.108 local terms energy: -158.136146 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -599.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.229223 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.007 local terms energy: -157.500322 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -600.263745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503045 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.000 local terms energy: -165.781508 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.299402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388058 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.576 local terms energy: -146.015727 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -575.322103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.322103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582349 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.006 local terms energy: -146.520778 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -567.230824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566533 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.008 local terms energy: -146.231490 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -45.399 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -565.882859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122645 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.001 local terms energy: -147.172605 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -562.099283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.409970 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.240 local terms energy: -142.079677 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -542.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865459 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.005 local terms energy: -137.663133 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.311 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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -466.357731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.393396 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.027 local terms energy: -128.142045 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)